CID 112950

Carbonothioic acid, o-((4-methoxyphenyl)methyl) s-phenyl ester

Structural Information

Molecular Formula
C15H14O3S
SMILES
COC1=CC=C(C=C1)COC(=O)SC2=CC=CC=C2
InChI
InChI=1S/C15H14O3S/c1-17-13-9-7-12(8-10-13)11-18-15(16)19-14-5-3-2-4-6-14/h2-10H,11H2,1H3
InChIKey
CMDFIEPFYJDNNW-UHFFFAOYSA-N
Compound name
(4-methoxyphenyl)methyl phenylsulfanylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.06638 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.07366 161.1
[M+Na]+ 297.05560 168.4
[M-H]- 273.05910 167.9
[M+NH4]+ 292.10020 177.7
[M+K]+ 313.02954 164.9
[M+H-H2O]+ 257.06364 153.5
[M+HCOO]- 319.06458 180.0
[M+CH3COO]- 333.08023 194.6
[M+Na-2H]- 295.04105 163.9
[M]+ 274.06583 165.9
[M]- 274.06693 165.9
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.