CID 3002007

1-(4-acetylphenyl)-3-allylthiourea

Structural Information

Molecular Formula
C12H14N2OS
SMILES
CC(=O)C1=CC=C(C=C1)NC(=S)NCC=C
InChI
InChI=1S/C12H14N2OS/c1-3-8-13-12(16)14-11-6-4-10(5-7-11)9(2)15/h3-7H,1,8H2,2H3,(H2,13,14,16)
InChIKey
OGHNQNICLCLWJU-UHFFFAOYSA-N
Compound name
1-(4-acetylphenyl)-3-prop-2-enylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.08269 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.08997 153.1
[M+Na]+ 257.07191 158.8
[M-H]- 233.07541 156.5
[M+NH4]+ 252.11651 170.7
[M+K]+ 273.04585 154.5
[M+H-H2O]+ 217.07995 146.2
[M+HCOO]- 279.08089 171.8
[M+CH3COO]- 293.09654 194.8
[M+Na-2H]- 255.05736 154.2
[M]+ 234.08214 152.9
[M]- 234.08324 152.9
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.