PubChemLite - (2s,3r)-7-chloro-n-[(2,4-dichlorophenyl)methoxy]-3-imidazol-1-yl-2-methyl-chroman-4-imine (C20H16Cl3N3O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H](/C(=N\OCC2=C(C=C(C=C2)Cl)Cl)/C3=C(O1)C=C(C=C3)Cl)N4C=CN=C4

InChI

InChI=1S/C20H16Cl3N3O2/c1-12-20(26-7-6-24-11-26)19(16-5-4-15(22)9-18(16)28-12)25-27-10-13-2-3-14(21)8-17(13)23/h2-9,11-12,20H,10H2,1H3/b25-19-/t12-,20-/m0/s1

InChIKey

GSSRHUQSZRAIFE-SCNRIBLKSA-N

Compound name

(Z,2S,3R)-7-chloro-N-[(2,4-dichlorophenyl)methoxy]-3-imidazol-1-yl-2-methyl-2,3-dihydrochromen-4-imine

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]+	436.03810	202.9
[M+Na]+	458.02004	213.4
[M-H]-	434.02354	210.5
[M+NH4]+	453.06464	213.2
[M+K]+	473.99398	206.8
[M+H-H2O]+	418.02808	192.8
[M+HCOO]-	480.02902	207.8
[M+CH3COO]-	494.04467	211.7
[M+Na-2H]-	456.00549	202.1
[M]+	435.03027	208.8
[M]-	435.03137	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.03810

202.9

[M+Na]+

458.02004

213.4

[M-H]-

434.02354

210.5

[M+NH4]+

453.06464

213.2

[M+K]+

473.99398

206.8

[M+H-H2O]+

418.02808

192.8

[M+HCOO]-

480.02902

207.8

[M+CH3COO]-

494.04467

211.7

[M+Na-2H]-

456.00549

202.1

[M]+

435.03027

208.8

[M]-

435.03137

208.8

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

(2s,3r)-7-chloro-n-[(2,4-dichlorophenyl)methoxy]-3-imidazol-1-yl-2-methyl-chroman-4-imine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe