CID 14587059

35801-81-1

Structural Information

Molecular Formula
C9H11NOS
SMILES
CSC1=CC=C(C=C1)C(=O)CN
InChI
InChI=1S/C9H11NOS/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5H,6,10H2,1H3
InChIKey
RGAZZOQHPMTLOF-UHFFFAOYSA-N
Compound name
2-amino-1-(4-methylsulfanylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

181.05614 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.06342 137.1
[M+Na]+ 204.04536 144.7
[M-H]- 180.04886 140.5
[M+NH4]+ 199.08996 157.2
[M+K]+ 220.01930 141.6
[M+H-H2O]+ 164.05340 131.2
[M+HCOO]- 226.05434 156.0
[M+CH3COO]- 240.06999 182.4
[M+Na-2H]- 202.03081 139.4
[M]+ 181.05559 137.8
[M]- 181.05669 137.8
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