CID 2760273

5-oxo-5-(4-thiomethylphenyl)valeric acid

Structural Information

Molecular Formula
C12H14O3S
SMILES
CSC1=CC=C(C=C1)C(=O)CCCC(=O)O
InChI
InChI=1S/C12H14O3S/c1-16-10-7-5-9(6-8-10)11(13)3-2-4-12(14)15/h5-8H,2-4H2,1H3,(H,14,15)
InChIKey
YXVDDYAHAFDVIY-UHFFFAOYSA-N
Compound name
5-(4-methylsulfanylphenyl)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.06636 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.07364 152.2
[M+Na]+ 261.05558 158.6
[M-H]- 237.05908 154.4
[M+NH4]+ 256.10018 169.6
[M+K]+ 277.02952 155.4
[M+H-H2O]+ 221.06362 146.2
[M+HCOO]- 283.06456 168.0
[M+CH3COO]- 297.08021 188.7
[M+Na-2H]- 259.04103 152.3
[M]+ 238.06581 155.5
[M]- 238.06691 155.5
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.