CID 428810

52995-65-0

Structural Information

Molecular Formula
C21H17BrCl2N5O3
SMILES
CC1=[N+](C=C(N1CCBr)[N+](=O)[O-])C2C(=O)NC3=C(C=C(C=C3)Cl)C(=N2)C4=CC=CC=C4Cl
InChI
InChI=1S/C21H16BrCl2N5O3/c1-12-27(9-8-22)18(29(31)32)11-28(12)20-21(30)25-17-7-6-13(23)10-15(17)19(26-20)14-4-2-3-5-16(14)24/h2-7,10-11,20H,8-9H2,1H3/p+1
InChIKey
OIRJMEGBFLXTNV-UHFFFAOYSA-O
Compound name
3-[3-(2-bromoethyl)-2-methyl-4-nitroimidazol-1-ium-1-yl]-7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.9892 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.99648 217.8
[M+Na]+ 558.97842 229.0
[M-H]- 534.98192 225.1
[M+NH4]+ 554.02302 224.6
[M+K]+ 574.95236 211.4
[M+H-H2O]+ 518.98646 217.7
[M+HCOO]- 580.98740 222.8
[M+CH3COO]- 595.00305 224.6
[M+Na-2H]- 556.96387 221.3
[M]+ 535.98865 233.6
[M]- 535.98975 233.6
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.