CID 4646530

Thiobenzoic acid s-(3-phenyl-allyl) ester

Structural Information

Molecular Formula
C16H14OS
SMILES
C1=CC=C(C=C1)C=CCSC(=O)C2=CC=CC=C2
InChI
InChI=1S/C16H14OS/c17-16(15-11-5-2-6-12-15)18-13-7-10-14-8-3-1-4-9-14/h1-12H,13H2
InChIKey
IJEWUMRFIAGMLR-UHFFFAOYSA-N
Compound name
S-(3-phenylprop-2-enyl) benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.07654 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.08382 157.7
[M+Na]+ 277.06576 164.4
[M-H]- 253.06926 164.1
[M+NH4]+ 272.11036 175.0
[M+K]+ 293.03970 158.9
[M+H-H2O]+ 237.07380 150.4
[M+HCOO]- 299.07474 176.1
[M+CH3COO]- 313.09039 191.7
[M+Na-2H]- 275.05121 160.5
[M]+ 254.07599 159.0
[M]- 254.07709 159.0
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.