CID 10749403

(3-methoxyphenyl)methanethiol

Structural Information

Molecular Formula
C8H10OS
SMILES
COC1=CC=CC(=C1)CS
InChI
InChI=1S/C8H10OS/c1-9-8-4-2-3-7(5-8)6-10/h2-5,10H,6H2,1H3
InChIKey
DUHBAVSWWIYBDM-UHFFFAOYSA-N
Compound name
(3-methoxyphenyl)methanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

96
Patents

154.04524 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.052516 128.2
[M+Na]+ 177.034458 137.2
[M-H]- 153.037964 132.6
[M+NH4]+ 172.079063 150.3
[M+K]+ 193.008398 135.2
[M+H-H2O]+ 137.042500 122.9
[M+HCOO]- 199.043441 148.1
[M+CH3COO]- 213.059091 175.4
[M+Na-2H]- 175.019906 132.9
[M]+ 154.04469142 131.7
[M]- 154.04578858 131.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe