CID 9637158

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

Structural Information

Molecular Formula
C15H12ClN3O2S
SMILES
C1OC2=C(O1)C=C(C=C2)/C=N/NC(=S)NC3=CC(=CC=C3)Cl
InChI
InChI=1S/C15H12ClN3O2S/c16-11-2-1-3-12(7-11)18-15(22)19-17-8-10-4-5-13-14(6-10)21-9-20-13/h1-8H,9H2,(H2,18,19,22)/b17-8+
InChIKey
BSYMDXKKVXQTIW-CAOOACKPSA-N
Compound name
1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-chlorophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.03387 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.04115 176.8
[M+Na]+ 356.02309 184.8
[M-H]- 332.02659 187.1
[M+NH4]+ 351.06769 192.0
[M+K]+ 371.99703 181.0
[M+H-H2O]+ 316.03113 170.3
[M+HCOO]- 378.03207 193.0
[M+CH3COO]- 392.04772 188.4
[M+Na-2H]- 354.00854 181.5
[M]+ 333.03332 181.3
[M]- 333.03442 181.3
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.