CID 15664721

Methyl 3-[(phenylthio)methyl]benzoate

Structural Information

Molecular Formula
C15H14O2S
SMILES
COC(=O)C1=CC=CC(=C1)CSC2=CC=CC=C2
InChI
InChI=1S/C15H14O2S/c1-17-15(16)13-7-5-6-12(10-13)11-18-14-8-3-2-4-9-14/h2-10H,11H2,1H3
InChIKey
URECULOMFFFPEL-UHFFFAOYSA-N
Compound name
methyl 3-(phenylsulfanylmethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

258.07144 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.07872 157.2
[M+Na]+ 281.06066 164.7
[M-H]- 257.06416 164.1
[M+NH4]+ 276.10526 174.5
[M+K]+ 297.03460 160.6
[M+H-H2O]+ 241.06870 149.9
[M+HCOO]- 303.06964 175.9
[M+CH3COO]- 317.08529 193.3
[M+Na-2H]- 279.04611 159.9
[M]+ 258.07089 160.7
[M]- 258.07199 160.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.