CID 6435634

2-(methylthio)methyl-3-phenyl-2-propenal

Structural Information

Molecular Formula
C11H12OS
SMILES
CSCC1=CC=CC=C1/C=C/C=O
InChI
InChI=1S/C11H12OS/c1-13-9-11-6-3-2-5-10(11)7-4-8-12/h2-8H,9H2,1H3/b7-4+
InChIKey
ZGGXQXZDUBTYTO-QPJJXVBHSA-N
Compound name
(E)-3-[2-(methylsulfanylmethyl)phenyl]prop-2-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 139.8
[M+Na]+ 215.05010 148.2
[M-H]- 191.05360 143.7
[M+NH4]+ 210.09470 160.3
[M+K]+ 231.02404 144.2
[M+H-H2O]+ 175.05814 134.1
[M+HCOO]- 237.05908 159.1
[M+CH3COO]- 251.07473 182.0
[M+Na-2H]- 213.03555 143.0
[M]+ 192.06033 143.0
[M]- 192.06143 143.0
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.