CID 2806786

2-(4-methoxyphenyl)ethanethioamide

Structural Information

Molecular Formula
C9H11NOS
SMILES
COC1=CC=C(C=C1)CC(=S)N
InChI
InChI=1S/C9H11NOS/c1-11-8-4-2-7(3-5-8)6-9(10)12/h2-5H,6H2,1H3,(H2,10,12)
InChIKey
MODILKKAFDHZPH-UHFFFAOYSA-N
Compound name
2-(4-methoxyphenyl)ethanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

36
Patents

181.05614 Da
Monoisotopic Mass

1.4
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

literature stripe

Patent stripe

patents stripe