CID 17308

Aniline, n-acetyl-3-methylthio-

Structural Information

Molecular Formula
C9H11NOS
SMILES
CC(=O)NC1=CC=CC(=C1)CS
InChI
InChI=1S/C9H11NOS/c1-7(11)10-9-4-2-3-8(5-9)6-12/h2-5,12H,6H2,1H3,(H,10,11)
InChIKey
XKSHGBQHPUBJLB-UHFFFAOYSA-N
Compound name
N-[3-(sulfanylmethyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

181.05614 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.063416 136.8
[M+Na]+ 204.045358 144.5
[M-H]- 180.048864 140.9
[M+NH4]+ 199.089963 157.3
[M+K]+ 220.019298 141.8
[M+H-H2O]+ 164.053400 130.9
[M+HCOO]- 226.054341 156.4
[M+CH3COO]- 240.069991 182.4
[M+Na-2H]- 202.030806 140.2
[M]+ 181.05559142 138.5
[M]- 181.05668858 138.5
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.