CID 837887

N-[3-(methylsulfanyl)phenyl]propanamide

Structural Information

Molecular Formula
C10H13NOS
SMILES
CCC(=O)NC1=CC(=CC=C1)SC
InChI
InChI=1S/C10H13NOS/c1-3-10(12)11-8-5-4-6-9(7-8)13-2/h4-7H,3H2,1-2H3,(H,11,12)
InChIKey
LXTGNZPKFXTWKD-UHFFFAOYSA-N
Compound name
N-(3-methylsulfanylphenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

195.0718 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.07908 141.3
[M+Na]+ 218.06102 148.5
[M-H]- 194.06452 145.2
[M+NH4]+ 213.10562 161.2
[M+K]+ 234.03496 145.6
[M+H-H2O]+ 178.06906 135.2
[M+HCOO]- 240.07000 160.5
[M+CH3COO]- 254.08565 185.4
[M+Na-2H]- 216.04647 144.2
[M]+ 195.07125 143.3
[M]- 195.07235 143.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe