CID 59347115

2-[4-(cyclopropylsulfanyl)phenyl]acetic acid

Structural Information

Molecular Formula
C11H12O2S
SMILES
C1CC1SC2=CC=C(C=C2)CC(=O)O
InChI
InChI=1S/C11H12O2S/c12-11(13)7-8-1-3-9(4-2-8)14-10-5-6-10/h1-4,10H,5-7H2,(H,12,13)
InChIKey
NQHUDEQPAAWIFS-UHFFFAOYSA-N
Compound name
2-(4-cyclopropylsulfanylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

208.0558 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.06308 138.1
[M+Na]+ 231.04502 146.8
[M-H]- 207.04852 144.4
[M+NH4]+ 226.08962 152.1
[M+K]+ 247.01896 142.8
[M+H-H2O]+ 191.05306 131.7
[M+HCOO]- 253.05400 155.7
[M+CH3COO]- 267.06965 185.4
[M+Na-2H]- 229.03047 140.9
[M]+ 208.05525 142.1
[M]- 208.05635 142.1
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