CID 10702639

(2,4-dimethoxyphenyl)methanethiol

Structural Information

Molecular Formula
C9H12O2S
SMILES
COC1=CC(=C(C=C1)CS)OC
InChI
InChI=1S/C9H12O2S/c1-10-8-4-3-7(6-12)9(5-8)11-2/h3-5,12H,6H2,1-2H3
InChIKey
CXXYXDKJRAOBKX-UHFFFAOYSA-N
Compound name
(2,4-dimethoxyphenyl)methanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

184.0558 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.06308 135.7
[M+Na]+ 207.04502 145.0
[M-H]- 183.04852 140.2
[M+NH4]+ 202.08962 156.8
[M+K]+ 223.01896 143.2
[M+H-H2O]+ 167.05306 130.2
[M+HCOO]- 229.05400 155.5
[M+CH3COO]- 243.06965 181.5
[M+Na-2H]- 205.03047 139.3
[M]+ 184.05525 141.5
[M]- 184.05635 141.5
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