CID 6875631

1,3-benzodioxole-5-carbaldehyde n-(3-methylphenyl)thiosemicarbazone

Structural Information

Molecular Formula
C16H15N3O2S
SMILES
CC1=CC(=CC=C1)NC(=S)N/N=C/C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C16H15N3O2S/c1-11-3-2-4-13(7-11)18-16(22)19-17-9-12-5-6-14-15(8-12)21-10-20-14/h2-9H,10H2,1H3,(H2,18,19,22)/b17-9+
InChIKey
WHXVLLXWJCZVGM-RQZCQDPDSA-N
Compound name
1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

313.0885 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.09578 172.6
[M+Na]+ 336.07772 183.5
[M+NH4]+ 331.12232 180.8
[M+K]+ 352.05166 176.7
[M-H]- 312.08122 180.9
[M+Na-2H]- 334.06317 178.5
[M]+ 313.08795 176.8
[M]- 313.08905 176.8
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.