CID 6433428

Imidazole mustard

Structural Information

Molecular Formula
C8H12Cl2N6O
SMILES
C1=NC(C(=N1)C(=O)N)/N=N/N(CCCl)CCCl
InChI
InChI=1S/C8H12Cl2N6O/c9-1-3-16(4-2-10)15-14-8-6(7(11)17)12-5-13-8/h5,8H,1-4H2,(H2,11,17)/b15-14+
InChIKey
HWZWQWYYZMCKAJ-CCEZHUSRSA-N
Compound name
4-[(E)-bis(2-chloroethyl)aminodiazenyl]-4H-imidazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

278.04495 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.05223 157.1
[M+Na]+ 301.03417 165.5
[M+NH4]+ 296.07877 163.1
[M+K]+ 317.00811 162.0
[M-H]- 277.03767 158.5
[M+Na-2H]- 299.01962 161.8
[M]+ 278.04440 158.6
[M]- 278.04550 158.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.