CID 422605

1-propanesulfonic acid, 3-bromo-

Structural Information

Molecular Formula
C3H7BrO3S
SMILES
C(CS(=O)(=O)O)CBr
InChI
InChI=1S/C3H7BrO3S/c4-2-1-3-8(5,6)7/h1-3H2,(H,5,6,7)
InChIKey
JSAYPSXBCDUDKB-UHFFFAOYSA-N
Compound name
3-bromopropane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

10
References

530
Patents

201.92993 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.93721 124.2
[M+Na]+ 224.91915 136.6
[M-H]- 200.92265 126.7
[M+NH4]+ 219.96375 146.8
[M+K]+ 240.89309 125.5
[M+H-H2O]+ 184.92719 125.6
[M+HCOO]- 246.92813 139.5
[M+CH3COO]- 260.94378 175.0
[M+Na-2H]- 222.90460 131.3
[M]+ 201.92938 145.1
[M]- 201.93048 145.1
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