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]+ 234.94229 130.2
[M+Na]+ 256.92423 143.1
[M-H]- 232.92773 136.2
[M+NH4]+ 251.96883 152.0
[M+K]+ 272.89817 131.4
[M+H-H2O]+ 216.93227 131.2
[M+HCOO]- 278.93321 146.1
[M+CH3COO]- 292.94886 183.4
[M+Na-2H]- 254.90968 135.1
[M]+ 233.93446 150.5
[M]- 233.93556 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.