CID 114542

13551-86-5

Structural Information

Molecular Formula
C6H8ClN3O3
SMILES
C1=CN(C(=N1)[N+](=O)[O-])CC(CCl)O
InChI
InChI=1S/C6H8ClN3O3/c7-3-5(11)4-9-2-1-8-6(9)10(12)13/h1-2,5,11H,3-4H2
InChIKey
AANLIOPOVSJZLY-UHFFFAOYSA-N
Compound name
1-chloro-3-(2-nitroimidazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

205.02542 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.03270 139.5
[M+Na]+ 228.01464 147.3
[M-H]- 204.01814 139.3
[M+NH4]+ 223.05924 156.8
[M+K]+ 243.98858 140.8
[M+H-H2O]+ 188.02268 138.0
[M+HCOO]- 250.02362 157.4
[M+CH3COO]- 264.03927 174.0
[M+Na-2H]- 226.00009 145.5
[M]+ 205.02487 139.6
[M]- 205.02597 139.6
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

patents stripe