CID 10920578

4-sulfanylbenzaldehyde

Structural Information

Molecular Formula
C7H6OS
SMILES
C1=CC(=CC=C1C=O)S
InChI
InChI=1S/C7H6OS/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
InChIKey
NRLPPGBADQVXSJ-UHFFFAOYSA-N
Compound name
4-sulfanylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

566
Patents

138.01393 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.02121 122.5
[M+Na]+ 161.00315 132.3
[M-H]- 137.00665 127.2
[M+NH4]+ 156.04775 145.2
[M+K]+ 176.97709 129.9
[M+H-H2O]+ 121.01119 117.6
[M+HCOO]- 183.01213 143.0
[M+CH3COO]- 197.02778 171.5
[M+Na-2H]- 158.98860 127.8
[M]+ 138.01338 125.1
[M]- 138.01448 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