CID 65496149

2-{1-[(phenylsulfanyl)methyl]cyclopropyl}acetic acid

Structural Information

Molecular Formula
C12H14O2S
SMILES
C1CC1(CC(=O)O)CSC2=CC=CC=C2
InChI
InChI=1S/C12H14O2S/c13-11(14)8-12(6-7-12)9-15-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14)
InChIKey
ARWYBYUTAZKMTL-UHFFFAOYSA-N
Compound name
2-[1-(phenylsulfanylmethyl)cyclopropyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.07146 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.07874 143.8
[M+Na]+ 245.06068 151.9
[M-H]- 221.06418 149.8
[M+NH4]+ 240.10528 158.8
[M+K]+ 261.03462 148.8
[M+H-H2O]+ 205.06872 138.1
[M+HCOO]- 267.06966 160.8
[M+CH3COO]- 281.08531 186.8
[M+Na-2H]- 243.04613 147.9
[M]+ 222.07091 148.2
[M]- 222.07201 148.2
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.