CID 3046324

Brn 0713372

Structural Information

Molecular Formula
C15H17Cl2N5O3
SMILES
CN1C=NC(=C1C(=O)NC2=CC=C(C=C2)N(CCCl)CCCl)[N+](=O)[O-]
InChI
InChI=1S/C15H17Cl2N5O3/c1-20-10-18-14(22(24)25)13(20)15(23)19-11-2-4-12(5-3-11)21(8-6-16)9-7-17/h2-5,10H,6-9H2,1H3,(H,19,23)
InChIKey
DVUCRYCJNJUASC-UHFFFAOYSA-N
Compound name
N-[4-[bis(2-chloroethyl)amino]phenyl]-3-methyl-5-nitroimidazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.07083 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.07811 188.4
[M+Na]+ 408.06005 193.7
[M-H]- 384.06355 192.8
[M+NH4]+ 403.10465 199.2
[M+K]+ 424.03399 185.3
[M+H-H2O]+ 368.06809 184.2
[M+HCOO]- 430.06903 203.4
[M+CH3COO]- 444.08468 217.0
[M+Na-2H]- 406.04550 190.8
[M]+ 385.07028 192.1
[M]- 385.07138 192.1
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.