CID 218638

40967-09-7

Structural Information

Molecular Formula
C21H17ClN3O
SMILES
CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)[N+]3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C21H17ClN3O/c1-24-18-11-10-16(22)14-17(18)19(15-8-4-2-5-9-15)23-20(21(24)26)25-12-6-3-7-13-25/h2-14,20H,1H3/q+1
InChIKey
IIBRTQDGBLXUQM-UHFFFAOYSA-N
Compound name
7-chloro-1-methyl-5-phenyl-3-pyridin-1-ium-1-yl-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

362.10602 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.11330 191.9
[M+Na]+ 385.09524 201.8
[M-H]- 361.09874 199.4
[M+NH4]+ 380.13984 201.3
[M+K]+ 401.06918 193.2
[M+H-H2O]+ 345.10328 182.7
[M+HCOO]- 407.10422 204.3
[M+CH3COO]- 421.11987 200.9
[M+Na-2H]- 383.08069 197.6
[M]+ 362.10547 189.8
[M]- 362.10657 189.8
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.