CID 428809

52995-64-9

Structural Information

Molecular Formula
C21H18BrClN5O3
SMILES
CC1=[N+](C=C(N1CCBr)[N+](=O)[O-])C2C(=O)NC3=C(C=C(C=C3)Cl)C(=N2)C4=CC=CC=C4
InChI
InChI=1S/C21H17BrClN5O3/c1-13-26(10-9-22)18(28(30)31)12-27(13)20-21(29)24-17-8-7-15(23)11-16(17)19(25-20)14-5-3-2-4-6-14/h2-8,11-12,20H,9-10H2,1H3/p+1
InChIKey
NDKFZMLWKMHVDZ-UHFFFAOYSA-O
Compound name
3-[3-(2-bromoethyl)-2-methyl-4-nitroimidazol-1-ium-1-yl]-7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.02814 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.03542 214.6
[M+Na]+ 525.01736 224.5
[M-H]- 501.02086 222.8
[M+NH4]+ 520.06196 221.8
[M+K]+ 540.99130 206.8
[M+H-H2O]+ 485.02540 214.8
[M+HCOO]- 547.02634 224.0
[M+CH3COO]- 561.04199 220.2
[M+Na-2H]- 523.00281 219.2
[M]+ 502.02759 229.3
[M]- 502.02869 229.3
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.