PubChemLite - 2-[9-[(4-chlorophenyl)methylene]-6-(2-dimethylaminoethyloxy)xanthen-3-yl]oxy-n,n-dimethyl-ethanamine (C28H31ClN2O3)

Structural Information

Molecular Formula

SMILES

CN(C)CCOC1=CC2=C(C=C1)C(=CC3=CC=C(C=C3)Cl)C4=C(O2)C=C(C=C4)OCCN(C)C

InChI

InChI=1S/C28H31ClN2O3/c1-30(2)13-15-32-22-9-11-24-26(17-20-5-7-21(29)8-6-20)25-12-10-23(33-16-14-31(3)4)19-28(25)34-27(24)18-22/h5-12,17-19H,13-16H2,1-4H3

InChIKey

RNUFVEFDRYLORV-UHFFFAOYSA-N

Compound name

2-[9-[(4-chlorophenyl)methylidene]-6-[2-(dimethylamino)ethoxy]xanthen-3-yl]oxy-N,N-dimethylethanamine

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	479.20961	222.0
[M+Na]+	501.19155	227.8
[M-H]-	477.19505	232.2
[M+NH4]+	496.23615	231.8
[M+K]+	517.16549	223.7
[M+H-H2O]+	461.19959	211.1
[M+HCOO]-	523.20053	237.3
[M+CH3COO]-	537.21618	249.8
[M+Na-2H]-	499.17700	223.3
[M]+	478.20178	231.0
[M]-	478.20288	231.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.20961

222.0

[M+Na]+

501.19155

227.8

[M-H]-

477.19505

232.2

[M+NH4]+

496.23615

231.8

[M+K]+

517.16549

223.7

[M+H-H2O]+

461.19959

211.1

[M+HCOO]-

523.20053

237.3

[M+CH3COO]-

537.21618

249.8

[M+Na-2H]-

499.17700

223.3

[M]+

478.20178

231.0

[M]-

478.20288

231.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-[9-[(4-chlorophenyl)methylene]-6-(2-dimethylaminoethyloxy)xanthen-3-yl]oxy-n,n-dimethyl-ethanamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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