CID 69894073

Sodium 3-bromo-2-methylbenzene-1-sulfinate

Structural Information

Molecular Formula
C7H7BrO2S
SMILES
CC1=C(C=CC=C1Br)S(=O)O
InChI
InChI=1S/C7H7BrO2S/c1-5-6(8)3-2-4-7(5)11(9)10/h2-4H,1H3,(H,9,10)
InChIKey
XRZRLKFINCCRII-UHFFFAOYSA-N
Compound name
3-bromo-2-methylbenzenesulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.93501 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.942286 130.2
[M+Na]+ 256.924228 143.1
[M-H]- 232.927734 136.2
[M+NH4]+ 251.968833 152.0
[M+K]+ 272.898168 131.4
[M+H-H2O]+ 216.932270 131.2
[M+HCOO]- 278.933211 146.1
[M+CH3COO]- 292.948861 183.4
[M+Na-2H]- 254.909676 135.1
[M]+ 233.93446142 150.5
[M]- 233.93555858 150.5
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.