PubChemLite - 172985-20-5 (C21H21ClN2O3)

Structural Information

Molecular Formula

SMILES

CCC1=NC2=C(C3=C1COC(C3)(C)C)C(=C(O2)C(=O)C4=CC=C(C=C4)Cl)N

InChI

InChI=1S/C21H21ClN2O3/c1-4-15-14-10-26-21(2,3)9-13(14)16-17(23)19(27-20(16)24-15)18(25)11-5-7-12(22)8-6-11/h5-8H,4,9-10,23H2,1-3H3

InChIKey

WTXXLGXNRNLTBY-UHFFFAOYSA-N

Compound name

(3-amino-8-ethyl-12,12-dimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-(4-chlorophenyl)methanone

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]+	385.13136	193.4
[M+Na]+	407.11330	205.0
[M-H]-	383.11680	202.3
[M+NH4]+	402.15790	207.9
[M+K]+	423.08724	200.5
[M+H-H2O]+	367.12134	185.9
[M+HCOO]-	429.12228	206.3
[M+CH3COO]-	443.13793	204.5
[M+Na-2H]-	405.09875	195.4
[M]+	384.12353	199.9
[M]-	384.12463	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.13136

193.4

[M+Na]+

407.11330

205.0

[M-H]-

383.11680

202.3

[M+NH4]+

402.15790

207.9

[M+K]+

423.08724

200.5

[M+H-H2O]+

367.12134

185.9

[M+HCOO]-

429.12228

206.3

[M+CH3COO]-

443.13793

204.5

[M+Na-2H]-

405.09875

195.4

[M]+

384.12353

199.9

[M]-

384.12463

199.9

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

172985-20-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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