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]+ 290.96852 146.6
[M+Na]+ 312.95046 157.2
[M-H]- 288.95396 151.6
[M+NH4]+ 307.99506 165.7
[M+K]+ 328.92440 145.1
[M+H-H2O]+ 272.95850 146.6
[M+HCOO]- 334.95944 161.0
[M+CH3COO]- 348.97509 192.6
[M+Na-2H]- 310.93591 149.7
[M]+ 289.96069 167.6
[M]- 289.96179 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.