CID 3046331

1h-imidazole-5-carboxamide, 4-(((4-(bis(2-chloroethyl)amino)phenyl)sulfonyl)amino)-1,2-dimethyl-

Structural Information

Molecular Formula
C16H21Cl2N5O3S
SMILES
CC1=NC(=C(N1C)C(=O)N)NS(=O)(=O)C2=CC=C(C=C2)N(CCCl)CCCl
InChI
InChI=1S/C16H21Cl2N5O3S/c1-11-20-16(14(15(19)24)22(11)2)21-27(25,26)13-5-3-12(4-6-13)23(9-7-17)10-8-18/h3-6,21H,7-10H2,1-2H3,(H2,19,24)
InChIKey
VTTMVUHUEJSMDK-UHFFFAOYSA-N
Compound name
5-[[4-[bis(2-chloroethyl)amino]phenyl]sulfonylamino]-2,3-dimethylimidazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.07422 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.08150 199.0
[M+Na]+ 456.06344 206.7
[M-H]- 432.06694 204.4
[M+NH4]+ 451.10804 209.5
[M+K]+ 472.03738 201.0
[M+H-H2O]+ 416.07148 191.6
[M+HCOO]- 478.07242 207.4
[M+CH3COO]- 492.08807 231.9
[M+Na-2H]- 454.04889 197.3
[M]+ 433.07367 206.4
[M]- 433.07477 206.4
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.