CID 62770401

1344303-29-2

Structural Information

Molecular Formula
C10H12OS
SMILES
CC1=CC(=CC=C1)CSCC=O
InChI
InChI=1S/C10H12OS/c1-9-3-2-4-10(7-9)8-12-6-5-11/h2-5,7H,6,8H2,1H3
InChIKey
SBSMAJWZEHSZGO-UHFFFAOYSA-N
Compound name
2-[(3-methylphenyl)methylsulfanyl]acetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.06088 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.068156 136.2
[M+Na]+ 203.050098 144.6
[M-H]- 179.053604 140.2
[M+NH4]+ 198.094703 157.2
[M+K]+ 219.024038 141.5
[M+H-H2O]+ 163.058140 130.6
[M+HCOO]- 225.059081 155.6
[M+CH3COO]- 239.074731 180.5
[M+Na-2H]- 201.035546 139.9
[M]+ 180.06033142 139.8
[M]- 180.06142858 139.8
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.