CID 43560569

1156165-48-8

Structural Information

Molecular Formula
C12H14O4S
SMILES
C1CC1CS(=O)(=O)C2=CC=C(C=C2)CC(=O)O
InChI
InChI=1S/C12H14O4S/c13-12(14)7-9-3-5-11(6-4-9)17(15,16)8-10-1-2-10/h3-6,10H,1-2,7-8H2,(H,13,14)
InChIKey
HJHIWZSHVWABCJ-UHFFFAOYSA-N
Compound name
2-[4-(cyclopropylmethylsulfonyl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

96
Patents

254.06128 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.06856 150.3
[M+Na]+ 277.05050 159.0
[M-H]- 253.05400 156.5
[M+NH4]+ 272.09510 162.2
[M+K]+ 293.02444 154.7
[M+H-H2O]+ 237.05854 144.1
[M+HCOO]- 299.05948 166.6
[M+CH3COO]- 313.07513 191.1
[M+Na-2H]- 275.03595 153.3
[M]+ 254.06073 155.6
[M]- 254.06183 155.6
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

patents stripe