CID 5421832

Nsc213885

Structural Information

Molecular Formula
C16H17N3O2S
SMILES
COC1=C(C=C(C=C1)/C=N\NC(=S)NC2=CC=CC=C2)OC
InChI
InChI=1S/C16H17N3O2S/c1-20-14-9-8-12(10-15(14)21-2)11-17-19-16(22)18-13-6-4-3-5-7-13/h3-11H,1-2H3,(H2,18,19,22)/b17-11-
InChIKey
ZPGKVDVCGXSDFV-BOPFTXTBSA-N
Compound name
1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.10416 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.11144 172.7
[M+Na]+ 338.09338 183.8
[M+NH4]+ 333.13798 180.3
[M+K]+ 354.06732 174.6
[M-H]- 314.09688 178.4
[M+Na-2H]- 336.07883 181.1
[M]+ 315.10361 176.2
[M]- 315.10471 176.2
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.