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
9
Annotation Hits

155
References

64006
Patents

198.94801 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.955286 132.9
[M+Na]+ 221.937228 143.3
[M-H]- 197.940734 133.8
[M+NH4]+ 216.981833 153.5
[M+K]+ 237.911168 129.3
[M+H-H2O]+ 181.945270 138.1
[M+HCOO]- 243.946211 152.4
[M+CH3COO]- 257.961861 169.3
[M+Na-2H]- 219.922676 143.0
[M]+ 198.94746142 149.5
[M]- 198.94855858 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