CID 12765

4-methoxybenzenethiol

Structural Information

Molecular Formula
C7H8OS
SMILES
COC1=CC=C(C=C1)S
InChI
InChI=1S/C7H8OS/c1-8-6-2-4-7(9)5-3-6/h2-5,9H,1H3
InChIKey
NIFAOMSJMGEFTQ-UHFFFAOYSA-N
Compound name
4-methoxybenzenethiol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

7708
Patents

140.02959 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.03687 123.6
[M+Na]+ 163.01881 133.1
[M-H]- 139.02231 128.2
[M+NH4]+ 158.06341 146.3
[M+K]+ 178.99275 131.3
[M+H-H2O]+ 123.02685 118.6
[M+HCOO]- 185.02779 143.8
[M+CH3COO]- 199.04344 172.4
[M+Na-2H]- 161.00426 128.8
[M]+ 140.02904 126.8
[M]- 140.03014 126.8
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