CID 22065316

2-[(4-bromophenyl)methanesulfonyl]acetic acid

Structural Information

Molecular Formula
C9H9BrO4S
SMILES
C1=CC(=CC=C1CS(=O)(=O)CC(=O)O)Br
InChI
InChI=1S/C9H9BrO4S/c10-8-3-1-7(2-4-8)5-15(13,14)6-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKey
VMYFZBLZKJJKLR-UHFFFAOYSA-N
Compound name
2-[(4-bromophenyl)methylsulfonyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

291.9405 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.947776 144.8
[M+Na]+ 314.929718 156.5
[M-H]- 290.933224 150.2
[M+NH4]+ 309.974323 163.9
[M+K]+ 330.903658 144.6
[M+H-H2O]+ 274.937760 145.3
[M+HCOO]- 336.938701 159.4
[M+CH3COO]- 350.954351 190.5
[M+Na-2H]- 312.915166 150.4
[M]+ 291.93995142 166.3
[M]- 291.94104858 166.3
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

patents stripe