CID 3607383

2-{[(4-chlorophenyl)(phenyl)methyl]sulfanyl}acetic acid

Structural Information

Molecular Formula
C15H13ClO2S
SMILES
C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)SCC(=O)O
InChI
InChI=1S/C15H13ClO2S/c16-13-8-6-12(7-9-13)15(19-10-14(17)18)11-4-2-1-3-5-11/h1-9,15H,10H2,(H,17,18)
InChIKey
CXVSAFMADFFFAM-UHFFFAOYSA-N
Compound name
2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

292.03247 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.03975 161.9
[M+Na]+ 315.02169 169.1
[M-H]- 291.02519 167.3
[M+NH4]+ 310.06629 177.8
[M+K]+ 330.99563 163.0
[M+H-H2O]+ 275.02973 155.9
[M+HCOO]- 337.03067 173.5
[M+CH3COO]- 351.04632 195.9
[M+Na-2H]- 313.00714 162.9
[M]+ 292.03192 165.3
[M]- 292.03302 165.3
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