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

85
Patents

291.9405 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.94778 144.8
[M+Na]+ 314.92972 156.5
[M-H]- 290.93322 150.2
[M+NH4]+ 309.97432 163.9
[M+K]+ 330.90366 144.6
[M+H-H2O]+ 274.93776 145.3
[M+HCOO]- 336.93870 159.4
[M+CH3COO]- 350.95435 190.5
[M+Na-2H]- 312.91517 150.4
[M]+ 291.93995 166.3
[M]- 291.94105 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