CID 3075987

129602-95-5

Structural Information

Molecular Formula
C12H17NOS
SMILES
CC(C)SC1=CC=C(C=C1)C(C)C(=O)N
InChI
InChI=1S/C12H17NOS/c1-8(2)15-11-6-4-10(5-7-11)9(3)12(13)14/h4-9H,1-3H3,(H2,13,14)
InChIKey
VAOFQZQSUSJVEJ-UHFFFAOYSA-N
Compound name
2-(4-propan-2-ylsulfanylphenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.10309 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.110366 151.1
[M+Na]+ 246.092308 156.7
[M-H]- 222.095814 154.1
[M+NH4]+ 241.136913 169.3
[M+K]+ 262.066248 153.9
[M+H-H2O]+ 206.100350 144.7
[M+HCOO]- 268.101291 166.9
[M+CH3COO]- 282.116941 193.2
[M+Na-2H]- 244.077756 149.7
[M]+ 223.10254142 151.7
[M]- 223.10363858 151.7
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

No patent data available for this compound.