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]+ 314.095776 172.2
[M+Na]+ 336.077718 179.1
[M-H]- 312.081224 182.4
[M+NH4]+ 331.122323 187.3
[M+K]+ 352.051658 176.6
[M+H-H2O]+ 296.085760 164.8
[M+HCOO]- 358.086701 192.7
[M+CH3COO]- 372.102351 183.9
[M+Na-2H]- 334.063166 177.1
[M]+ 313.08795142 174.8
[M]- 313.08904858 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.