CID 43560560

1156165-30-8

Structural Information

Molecular Formula
C11H11FO4S
SMILES
C1CC1CS(=O)(=O)C2=CC(=C(C=C2)F)C(=O)O
InChI
InChI=1S/C11H11FO4S/c12-10-4-3-8(5-9(10)11(13)14)17(15,16)6-7-1-2-7/h3-5,7H,1-2,6H2,(H,13,14)
InChIKey
MTFUBYBSMODJKN-UHFFFAOYSA-N
Compound name
5-(cyclopropylmethylsulfonyl)-2-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.0362 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.04348 146.5
[M+Na]+ 281.02542 156.2
[M-H]- 257.02892 151.7
[M+NH4]+ 276.07002 158.3
[M+K]+ 296.99936 151.7
[M+H-H2O]+ 241.03346 139.6
[M+HCOO]- 303.03440 162.0
[M+CH3COO]- 317.05005 192.0
[M+Na-2H]- 279.01087 148.9
[M]+ 258.03565 150.7
[M]- 258.03675 150.7
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.