CID 460743

73334-41-5

Structural Information

Molecular Formula
C6H7ClN4O5
SMILES
C1=C(N=C(N1CC(CCl)O)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C6H7ClN4O5/c7-1-4(12)2-9-3-5(10(13)14)8-6(9)11(15)16/h3-4,12H,1-2H2
InChIKey
LBESQTCUXCSDTI-UHFFFAOYSA-N
Compound name
1-chloro-3-(2,4-dinitroimidazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

250.0105 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.01778 150.3
[M+Na]+ 272.99972 156.6
[M-H]- 249.00322 150.3
[M+NH4]+ 268.04432 164.2
[M+K]+ 288.97366 146.6
[M+H-H2O]+ 233.00776 153.1
[M+HCOO]- 295.00870 168.5
[M+CH3COO]- 309.02435 177.7
[M+Na-2H]- 270.98517 157.5
[M]+ 250.00995 148.7
[M]- 250.01105 148.7
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

No patent data available for this compound.