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]+ 224.11037 151.1
[M+Na]+ 246.09231 156.7
[M-H]- 222.09581 154.1
[M+NH4]+ 241.13691 169.3
[M+K]+ 262.06625 153.9
[M+H-H2O]+ 206.10035 144.7
[M+HCOO]- 268.10129 166.9
[M+CH3COO]- 282.11694 193.2
[M+Na-2H]- 244.07776 149.7
[M]+ 223.10254 151.7
[M]- 223.10364 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.