CID 50990563

4-(4-bromobenzenesulfinyl)butanoic acid

Structural Information

Molecular Formula
C10H11BrO3S
SMILES
C1=CC(=CC=C1S(=O)CCCC(=O)O)Br
InChI
InChI=1S/C10H11BrO3S/c11-8-3-5-9(6-4-8)15(14)7-1-2-10(12)13/h3-6H,1-2,7H2,(H,12,13)
InChIKey
HCNOYBCQJITLQQ-UHFFFAOYSA-N
Compound name
4-(4-bromophenyl)sulfinylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.96124 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.968516 146.6
[M+Na]+ 312.950458 157.2
[M-H]- 288.953964 151.6
[M+NH4]+ 307.995063 165.7
[M+K]+ 328.924398 145.1
[M+H-H2O]+ 272.958500 146.6
[M+HCOO]- 334.959441 161.0
[M+CH3COO]- 348.975091 192.6
[M+Na-2H]- 310.935906 149.7
[M]+ 289.96069142 167.6
[M]- 289.96178858 167.6
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.