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 172.2
[M+Na]+ 336.07772 179.1
[M-H]- 312.08122 182.4
[M+NH4]+ 331.12232 187.3
[M+K]+ 352.05166 176.6
[M+H-H2O]+ 296.08576 164.8
[M+HCOO]- 358.08670 192.7
[M+CH3COO]- 372.10235 183.9
[M+Na-2H]- 334.06317 177.1
[M]+ 313.08795 174.8
[M]- 313.08905 174.8
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.