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]+ 180.08415 137.3
[M+Na]+ 202.06609 145.5
[M-H]- 178.06959 141.0
[M+NH4]+ 197.11069 157.9
[M+K]+ 218.04003 141.7
[M+H-H2O]+ 162.07413 131.7
[M+HCOO]- 224.07507 155.6
[M+CH3COO]- 238.09072 184.5
[M+Na-2H]- 200.05154 138.4
[M]+ 179.07632 137.4
[M]- 179.07742 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