CID 6447333

O-ethyl thiocinnamate

Structural Information

Molecular Formula
C11H12OS
SMILES
CCC1=CC=CC=C1/C=C/C(=O)S
InChI
InChI=1S/C11H12OS/c1-2-9-5-3-4-6-10(9)7-8-11(12)13/h3-8H,2H2,1H3,(H,12,13)/b8-7+
InChIKey
HLHCCSPIDIVSQO-BQYQJAHWSA-N
Compound name
(E)-3-(2-ethylphenyl)prop-2-enethioic S-acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

192.06088 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.068156 140.1
[M+Na]+ 215.050098 148.1
[M-H]- 191.053604 144.0
[M+NH4]+ 210.094703 160.5
[M+K]+ 231.024038 144.6
[M+H-H2O]+ 175.058140 134.4
[M+HCOO]- 237.059081 158.3
[M+CH3COO]- 251.074731 182.8
[M+Na-2H]- 213.035546 142.1
[M]+ 192.06033142 142.6
[M]- 192.06142858 142.6
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.