CID 61481912

2-(2,5-dimethylphenyl)ethanethioamide

Structural Information

Molecular Formula
C10H13NS
SMILES
CC1=CC(=C(C=C1)C)CC(=S)N
InChI
InChI=1S/C10H13NS/c1-7-3-4-8(2)9(5-7)6-10(11)12/h3-5H,6H2,1-2H3,(H2,11,12)
InChIKey
SIGVLMJBOJEXIH-UHFFFAOYSA-N
Compound name
2-(2,5-dimethylphenyl)ethanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

179.07687 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.084146 137.3
[M+Na]+ 202.066088 145.5
[M-H]- 178.069594 141.0
[M+NH4]+ 197.110693 157.9
[M+K]+ 218.040028 141.7
[M+H-H2O]+ 162.074130 131.7
[M+HCOO]- 224.075071 155.6
[M+CH3COO]- 238.090721 184.5
[M+Na-2H]- 200.051536 138.4
[M]+ 179.07632142 137.4
[M]- 179.07741858 137.4
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