CID 9574733

[(e)-[3-(2-ethoxy-4-hydroxy-phenyl)-1-methyl-propylidene]amino]thiourea

Structural Information

Molecular Formula
C13H19N3O2S
SMILES
CCOC1=C(C=CC(=C1)O)CC/C(=N/NC(=S)N)/C
InChI
InChI=1S/C13H19N3O2S/c1-3-18-12-8-11(17)7-6-10(12)5-4-9(2)15-16-13(14)19/h6-8,17H,3-5H2,1-2H3,(H3,14,16,19)/b15-9+
InChIKey
MCQRSPOWAMXBMS-OQLLNIDSSA-N
Compound name
[(E)-4-(2-ethoxy-4-hydroxyphenyl)butan-2-ylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

281.1198 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.12708 165.2
[M+Na]+ 304.10902 169.9
[M-H]- 280.11252 167.9
[M+NH4]+ 299.15362 180.4
[M+K]+ 320.08296 166.1
[M+H-H2O]+ 264.11706 157.4
[M+HCOO]- 326.11800 183.8
[M+CH3COO]- 340.13365 206.7
[M+Na-2H]- 302.09447 164.8
[M]+ 281.11925 165.9
[M]- 281.12035 165.9
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

No patent data available for this compound.