CID 3417402

1-allyl-3-(2-ethoxyphenyl)-2-thiourea

Structural Information

Molecular Formula
C12H16N2OS
SMILES
CCOC1=CC=CC=C1NC(=S)NCC=C
InChI
InChI=1S/C12H16N2OS/c1-3-9-13-12(16)14-10-7-5-6-8-11(10)15-4-2/h3,5-8H,1,4,9H2,2H3,(H2,13,14,16)
InChIKey
FHBRDAGWNMJITB-UHFFFAOYSA-N
Compound name
1-(2-ethoxyphenyl)-3-prop-2-enylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

236.09833 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.10561 153.3
[M+Na]+ 259.08755 159.1
[M-H]- 235.09105 156.6
[M+NH4]+ 254.13215 171.0
[M+K]+ 275.06149 154.8
[M+H-H2O]+ 219.09559 146.3
[M+HCOO]- 281.09653 173.0
[M+CH3COO]- 295.11218 194.8
[M+Na-2H]- 257.07300 155.6
[M]+ 236.09778 154.4
[M]- 236.09888 154.4
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