CID 3046329

1h-imidazole-5-carboxylic acid, 4-(((4-(bis(2-chloroethyl)amino)phenyl)sulfonyl)amino)-1,2-dimethyl-, ethyl ester

Structural Information

Molecular Formula
C18H24Cl2N4O4S
SMILES
CCOC(=O)C1=C(N=C(N1C)C)NS(=O)(=O)C2=CC=C(C=C2)N(CCCl)CCCl
InChI
InChI=1S/C18H24Cl2N4O4S/c1-4-28-18(25)16-17(21-13(2)23(16)3)22-29(26,27)15-7-5-14(6-8-15)24(11-9-19)12-10-20/h5-8,22H,4,9-12H2,1-3H3
InChIKey
AEVGOQMHYBCGSJ-UHFFFAOYSA-N
Compound name
ethyl 5-[[4-[bis(2-chloroethyl)amino]phenyl]sulfonylamino]-2,3-dimethylimidazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.08954 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.09682 205.6
[M+Na]+ 485.07876 213.2
[M-H]- 461.08226 211.3
[M+NH4]+ 480.12336 215.5
[M+K]+ 501.05270 208.0
[M+H-H2O]+ 445.08680 198.0
[M+HCOO]- 507.08774 213.2
[M+CH3COO]- 521.10339 234.4
[M+Na-2H]- 483.06421 203.6
[M]+ 462.08899 216.6
[M]- 462.09009 216.6
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.