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]+ 300.08013 166.5
[M+Na]+ 322.06207 173.1
[M-H]- 298.06557 176.6
[M+NH4]+ 317.10667 182.0
[M+K]+ 338.03601 170.9
[M+H-H2O]+ 282.07011 159.2
[M+HCOO]- 344.07105 187.4
[M+CH3COO]- 358.08670 178.4
[M+Na-2H]- 320.04752 172.7
[M]+ 299.07230 168.5
[M]- 299.07340 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.