CID 11821046

1-[(e)-1-(4-ethoxyphenyl)ethylideneamino]-2-methyl-isothiourea

Structural Information

Molecular Formula
C12H17N3OS
SMILES
CCOC1=CC=C(C=C1)/C(=N/N=C(/N)\SC)/C
InChI
InChI=1S/C12H17N3OS/c1-4-16-11-7-5-10(6-8-11)9(2)14-15-12(13)17-3/h5-8H,4H2,1-3H3,(H2,13,15)/b14-9+
InChIKey
WGDJAKJTCOEDKM-NTEUORMPSA-N
Compound name
methyl N'-[(E)-1-(4-ethoxyphenyl)ethylideneamino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.10924 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.11652 158.2
[M+Na]+ 274.09846 163.7
[M-H]- 250.10196 163.8
[M+NH4]+ 269.14306 176.1
[M+K]+ 290.07240 161.4
[M+H-H2O]+ 234.10650 150.2
[M+HCOO]- 296.10744 180.1
[M+CH3COO]- 310.12309 204.5
[M+Na-2H]- 272.08391 159.7
[M]+ 251.10869 160.6
[M]- 251.10979 160.6
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.