CID 20381858

2-(methylthiomethyl)-3-phenylpropenal

Structural Information

Molecular Formula
C11H12OS
SMILES
CSC/C(=C\C1=CC=CC=C1)/C=O
InChI
InChI=1S/C11H12OS/c1-13-9-11(8-12)7-10-5-3-2-4-6-10/h2-8H,9H2,1H3/b11-7-
InChIKey
QJDHQEQDIWDMOT-XFFZJAGNSA-N
Compound name
(Z)-2-(methylsulfanylmethyl)-3-phenylprop-2-enal
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

63
Patents

192.06088 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.06816 141.0
[M+Na]+ 215.05010 148.2
[M-H]- 191.05360 144.6
[M+NH4]+ 210.09470 161.1
[M+K]+ 231.02404 144.6
[M+H-H2O]+ 175.05814 135.1
[M+HCOO]- 237.05908 159.3
[M+CH3COO]- 251.07473 181.7
[M+Na-2H]- 213.03555 143.7
[M]+ 192.06033 143.2
[M]- 192.06143 143.2
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

patents stripe