CID 14946834

3-sulfanylbenzaldehyde

Structural Information

Molecular Formula
C7H6OS
SMILES
C1=CC(=CC(=C1)S)C=O
InChI
InChI=1S/C7H6OS/c8-5-6-2-1-3-7(9)4-6/h1-5,9H
InChIKey
KWXVVLHKADHVRM-UHFFFAOYSA-N
Compound name
3-sulfanylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

100
Patents

138.01393 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.021206 122.5
[M+Na]+ 161.003148 132.3
[M-H]- 137.006654 127.2
[M+NH4]+ 156.047753 145.2
[M+K]+ 176.977088 129.9
[M+H-H2O]+ 121.011190 117.6
[M+HCOO]- 183.012131 143.0
[M+CH3COO]- 197.027781 171.5
[M+Na-2H]- 158.988596 127.8
[M]+ 138.01338142 125.1
[M]- 138.01447858 125.1
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