CID 86801

18878-40-5

Structural Information

Molecular Formula
C20H15ClN3O
SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C(=CC=C3)Cl)[N+]4=CC=CC=C4
InChI
InChI=1S/C20H14ClN3O/c21-15-10-7-11-16-17(15)18(14-8-3-1-4-9-14)23-19(20(25)22-16)24-12-5-2-6-13-24/h1-13,19H/p+1
InChIKey
YSHBJHJRFQZMRQ-UHFFFAOYSA-O
Compound name
6-chloro-5-phenyl-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

348.09036 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.09764 187.1
[M+Na]+ 371.07958 196.3
[M-H]- 347.08308 193.3
[M+NH4]+ 366.12418 196.2
[M+K]+ 387.05352 187.1
[M+H-H2O]+ 331.08762 178.4
[M+HCOO]- 393.08856 198.6
[M+CH3COO]- 407.10421 195.7
[M+Na-2H]- 369.06503 193.9
[M]+ 348.08981 182.9
[M]- 348.09091 182.9
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.