CID 85310

16156-95-9

Structural Information

Molecular Formula
C6H8ClN3O2
SMILES
CC1=NC(=CN1CCCl)[N+](=O)[O-]
InChI
InChI=1S/C6H8ClN3O2/c1-5-8-6(10(11)12)4-9(5)3-2-7/h4H,2-3H2,1H3
InChIKey
GPHZIQJSCSATJL-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-2-methyl-4-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

189.0305 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.03778 137.2
[M+Na]+ 212.01972 146.8
[M-H]- 188.02322 138.5
[M+NH4]+ 207.06432 156.3
[M+K]+ 227.99366 140.2
[M+H-H2O]+ 172.02776 135.7
[M+HCOO]- 234.02870 157.3
[M+CH3COO]- 248.04435 175.3
[M+Na-2H]- 210.00517 143.9
[M]+ 189.02995 138.7
[M]- 189.03105 138.7
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

patents stripe