CID 9616923

1,3-benzodioxole-5-carbaldehyde n-phenylthiosemicarbazone

Structural Information

Molecular Formula
C15H13N3O2S
SMILES
C1OC2=C(O1)C=C(C=C2)/C=N/NC(=S)NC3=CC=CC=C3
InChI
InChI=1S/C15H13N3O2S/c21-15(17-12-4-2-1-3-5-12)18-16-9-11-6-7-13-14(8-11)20-10-19-13/h1-9H,10H2,(H2,17,18,21)/b16-9+
InChIKey
VPVHSSHLCMHCBJ-CXUHLZMHSA-N
Compound name
1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.07285 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.080126 166.5
[M+Na]+ 322.062068 173.1
[M-H]- 298.065574 176.6
[M+NH4]+ 317.106673 182.0
[M+K]+ 338.036008 170.9
[M+H-H2O]+ 282.070110 159.2
[M+HCOO]- 344.071051 187.4
[M+CH3COO]- 358.086701 178.4
[M+Na-2H]- 320.047516 172.7
[M]+ 299.07230142 168.5
[M]- 299.07339858 168.5
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.