CID 428811

52995-63-8

Structural Information

Molecular Formula
C22H20BrClN5O3
SMILES
CC1=[N+](C=C(N1CCBr)[N+](=O)[O-])C2C(=O)N(C3=C(C=C(C=C3)Cl)C(=N2)C4=CC=CC=C4)C
InChI
InChI=1S/C22H20BrClN5O3/c1-14-27(11-10-23)19(29(31)32)13-28(14)21-22(30)26(2)18-9-8-16(24)12-17(18)20(25-21)15-6-4-3-5-7-15/h3-9,12-13,21H,10-11H2,1-2H3/q+1
InChIKey
YVNZGXNATLYANV-UHFFFAOYSA-N
Compound name
3-[3-(2-bromoethyl)-2-methyl-4-nitroimidazol-1-ium-1-yl]-7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.0438 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.05108 219.4
[M+Na]+ 539.03302 230.1
[M-H]- 515.03652 228.9
[M+NH4]+ 534.07762 227.0
[M+K]+ 555.00696 212.9
[M+H-H2O]+ 499.04106 219.4
[M+HCOO]- 561.04200 229.7
[M+CH3COO]- 575.05765 225.8
[M+Na-2H]- 537.01847 223.2
[M]+ 516.04325 236.1
[M]- 516.04435 236.1
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.