CID 9681082

1,3-benzodioxole-5-carbaldehyde n-ethylthiosemicarbazone

Structural Information

Molecular Formula
C11H13N3O2S
SMILES
CCNC(=S)N/N=C/C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C11H13N3O2S/c1-2-12-11(17)14-13-6-8-3-4-9-10(5-8)16-7-15-9/h3-6H,2,7H2,1H3,(H2,12,14,17)/b13-6+
InChIKey
ZVMPPNWGYTWTBN-AWNIVKPZSA-N
Compound name
1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-ethylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.07285 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.080126 155.7
[M+Na]+ 274.062068 162.3
[M-H]- 250.065574 162.7
[M+NH4]+ 269.106673 173.5
[M+K]+ 290.036008 161.4
[M+H-H2O]+ 234.070110 149.2
[M+HCOO]- 296.071051 176.2
[M+CH3COO]- 310.086701 198.9
[M+Na-2H]- 272.047516 161.4
[M]+ 251.07230142 158.5
[M]- 251.07339858 158.5
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.