CID 9561050

5423-19-8

Structural Information

Molecular Formula
C12H17N3O2S
SMILES
CCOC1=C(C=C(C=C1)/C=N/NC(=S)N)OCC
InChI
InChI=1S/C12H17N3O2S/c1-3-16-10-6-5-9(7-11(10)17-4-2)8-14-15-12(13)18/h5-8H,3-4H2,1-2H3,(H3,13,15,18)/b14-8+
InChIKey
OUXQTWIJHVCNKL-RIYZIHGNSA-N
Compound name
[(E)-(3,4-diethoxyphenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

267.10416 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.11144 160.1
[M+Na]+ 290.09338 166.0
[M-H]- 266.09688 164.3
[M+NH4]+ 285.13798 176.7
[M+K]+ 306.06732 162.7
[M+H-H2O]+ 250.10142 152.2
[M+HCOO]- 312.10236 181.7
[M+CH3COO]- 326.11801 205.2
[M+Na-2H]- 288.07883 161.7
[M]+ 267.10361 163.0
[M]- 267.10471 163.0
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.