CID 12721171

73771-35-4

Structural Information

Molecular Formula
C8H8OS
SMILES
CSC1=CC=CC(=C1)C=O
InChI
InChI=1S/C8H8OS/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3
InChIKey
XJNCVVVHUWTVCB-UHFFFAOYSA-N
Compound name
3-methylsulfanylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

217
Patents

152.02959 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.036866 127.1
[M+Na]+ 175.018808 136.4
[M-H]- 151.022314 131.5
[M+NH4]+ 170.063413 149.2
[M+K]+ 190.992748 133.8
[M+H-H2O]+ 135.026850 121.9
[M+HCOO]- 197.027791 147.2
[M+CH3COO]- 211.043441 174.5
[M+Na-2H]- 173.004256 131.8
[M]+ 152.02904142 130.0
[M]- 152.03013858 130.0
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

patents stripe