CID 4713145

3,5-dimethoxybenzenethiol

Structural Information

Molecular Formula
C8H10O2S
SMILES
COC1=CC(=CC(=C1)S)OC
InChI
InChI=1S/C8H10O2S/c1-9-6-3-7(10-2)5-8(11)4-6/h3-5,11H,1-2H3
InChIKey
XGZPXJQXMHEIIJ-UHFFFAOYSA-N
Compound name
3,5-dimethoxybenzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

182
Patents

170.04015 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.04743 131.1
[M+Na]+ 193.02937 140.9
[M-H]- 169.03287 135.8
[M+NH4]+ 188.07397 152.8
[M+K]+ 209.00331 139.3
[M+H-H2O]+ 153.03741 125.8
[M+HCOO]- 215.03835 151.2
[M+CH3COO]- 229.05400 178.5
[M+Na-2H]- 191.01482 135.2
[M]+ 170.03960 136.5
[M]- 170.04070 136.5
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