CID 103712

52995-70-7

Structural Information

Molecular Formula
C20H14Cl2N3O
SMILES
C1=CC=[N+](C=C1)C2C(=O)NC3=C(C=C(C=C3)Cl)C(=N2)C4=CC=CC=C4Cl
InChI
InChI=1S/C20H13Cl2N3O/c21-13-8-9-17-15(12-13)18(14-6-2-3-7-16(14)22)24-19(20(26)23-17)25-10-4-1-5-11-25/h1-12,19H/p+1
InChIKey
NHIXTZQBGFUPJD-UHFFFAOYSA-O
Compound name
7-chloro-5-(2-chlorophenyl)-3-pyridin-1-ium-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.0514 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.05868 191.1
[M+Na]+ 405.04062 201.9
[M-H]- 381.04412 196.4
[M+NH4]+ 400.08522 199.8
[M+K]+ 421.01456 192.5
[M+H-H2O]+ 365.04866 182.1
[M+HCOO]- 427.04960 197.9
[M+CH3COO]- 441.06525 199.4
[M+Na-2H]- 403.02607 196.5
[M]+ 382.05085 188.5
[M]- 382.05195 188.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.