CID 3046325

Brn 0715939

Structural Information

Molecular Formula
C16H19Cl2N5O3
SMILES
CC1=NC(=C(N1C)C(=O)NC2=CC=C(C=C2)N(CCCl)CCCl)[N+](=O)[O-]
InChI
InChI=1S/C16H19Cl2N5O3/c1-11-19-15(23(25)26)14(21(11)2)16(24)20-12-3-5-13(6-4-12)22(9-7-17)10-8-18/h3-6H,7-10H2,1-2H3,(H,20,24)
InChIKey
QUXCTMQPXXJKTO-UHFFFAOYSA-N
Compound name
N-[4-[bis(2-chloroethyl)amino]phenyl]-2,3-dimethyl-5-nitroimidazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.0865 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.09378 193.5
[M+Na]+ 422.07572 199.2
[M-H]- 398.07922 198.1
[M+NH4]+ 417.12032 204.0
[M+K]+ 438.04966 190.6
[M+H-H2O]+ 382.08376 189.4
[M+HCOO]- 444.08470 208.2
[M+CH3COO]- 458.10035 221.1
[M+Na-2H]- 420.06117 194.6
[M]+ 399.08595 197.9
[M]- 399.08705 197.9
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.