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]+ 275.073656 161.1
[M+Na]+ 297.055598 168.4
[M-H]- 273.059104 167.9
[M+NH4]+ 292.100203 177.7
[M+K]+ 313.029538 164.9
[M+H-H2O]+ 257.063640 153.5
[M+HCOO]- 319.064581 180.0
[M+CH3COO]- 333.080231 194.6
[M+Na-2H]- 295.041046 163.9
[M]+ 274.06583142 165.9
[M]- 274.06692858 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.