CID 28412560

4-[(ethylsulfanyl)methyl]benzoic acid

Structural Information

Molecular Formula
C10H12O2S
SMILES
CCSCC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C10H12O2S/c1-2-13-7-8-3-5-9(6-4-8)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
InChIKey
BPZWKXQRFALHHD-UHFFFAOYSA-N
Compound name
4-(ethylsulfanylmethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.0558 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.06308 141.7
[M+Na]+ 219.04502 153.4
[M+NH4]+ 214.08962 150.2
[M+K]+ 235.01896 145.3
[M-H]- 195.04852 143.3
[M+Na-2H]- 217.03047 147.1
[M]+ 196.05525 144.2
[M]- 196.05635 144.2
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.