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

219
Patents

152.02959 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.03687 127.1
[M+Na]+ 175.01881 136.4
[M-H]- 151.02231 131.5
[M+NH4]+ 170.06341 149.2
[M+K]+ 190.99275 133.8
[M+H-H2O]+ 135.02685 121.9
[M+HCOO]- 197.02779 147.2
[M+CH3COO]- 211.04344 174.5
[M+Na-2H]- 173.00426 131.8
[M]+ 152.02904 130.0
[M]- 152.03014 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