CID 6435634

100857-79-2

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]+ 193.068156 139.8
[M+Na]+ 215.050098 148.2
[M-H]- 191.053604 143.7
[M+NH4]+ 210.094703 160.3
[M+K]+ 231.024038 144.2
[M+H-H2O]+ 175.058140 134.1
[M+HCOO]- 237.059081 159.1
[M+CH3COO]- 251.074731 182.0
[M+Na-2H]- 213.035546 143.0
[M]+ 192.06033142 143.0
[M]- 192.06142858 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.