CID 2450

Bronopol

Structural Information

Molecular Formula
C3H6BrNO4
SMILES
C(C(CO)([N+](=O)[O-])Br)O
InChI
InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2
InChIKey
LVDKZNITIUWNER-UHFFFAOYSA-N
Compound name
2-bromo-2-nitropropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

155
References

61779
Patents

198.94801 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.95529 132.9
[M+Na]+ 221.93723 143.3
[M-H]- 197.94073 133.8
[M+NH4]+ 216.98183 153.5
[M+K]+ 237.91117 129.3
[M+H-H2O]+ 181.94527 138.1
[M+HCOO]- 243.94621 152.4
[M+CH3COO]- 257.96186 169.3
[M+Na-2H]- 219.92268 143.0
[M]+ 198.94746 149.5
[M]- 198.94856 149.5
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