CID 6450711

Cinnamic acid, 4-methoxythio-, o-ethyl ester

Structural Information

Molecular Formula
C12H14O2S
SMILES
CCOC(=S)/C=C/C1=CC=C(C=C1)OC
InChI
InChI=1S/C12H14O2S/c1-3-14-12(15)9-6-10-4-7-11(13-2)8-5-10/h4-9H,3H2,1-2H3/b9-6+
InChIKey
HAHBKJDUUXHAAR-RMKNXTFCSA-N
Compound name
O-ethyl (E)-3-(4-methoxyphenyl)prop-2-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.07146 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.07874 148.6
[M+Na]+ 245.06068 156.2
[M-H]- 221.06418 152.3
[M+NH4]+ 240.10528 167.8
[M+K]+ 261.03462 152.8
[M+H-H2O]+ 205.06872 142.5
[M+HCOO]- 267.06966 166.8
[M+CH3COO]- 281.08531 187.1
[M+Na-2H]- 243.04613 150.1
[M]+ 222.07091 152.9
[M]- 222.07201 152.9
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.