CID 3046334

Brn 0856336

Structural Information

Molecular Formula
C18H23Cl2N5O2
SMILES
CC1=NC(=C(N1C)C(=O)N)NC(=O)CC2=CC=C(C=C2)N(CCCl)CCCl
InChI
InChI=1S/C18H23Cl2N5O2/c1-12-22-18(16(17(21)27)24(12)2)23-15(26)11-13-3-5-14(6-4-13)25(9-7-19)10-8-20/h3-6H,7-11H2,1-2H3,(H2,21,27)(H,23,26)
InChIKey
FYIKKTAKQLCUQH-UHFFFAOYSA-N
Compound name
5-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-2,3-dimethylimidazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.1229 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.13018 198.7
[M+Na]+ 434.11212 205.3
[M-H]- 410.11562 203.3
[M+NH4]+ 429.15672 209.5
[M+K]+ 450.08606 199.7
[M+H-H2O]+ 394.12016 189.9
[M+HCOO]- 456.12110 211.9
[M+CH3COO]- 470.13675 232.6
[M+Na-2H]- 432.09757 195.6
[M]+ 411.12235 204.1
[M]- 411.12345 204.1
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.