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]+ 252.08013 155.7
[M+Na]+ 274.06207 162.3
[M-H]- 250.06557 162.7
[M+NH4]+ 269.10667 173.5
[M+K]+ 290.03601 161.4
[M+H-H2O]+ 234.07011 149.2
[M+HCOO]- 296.07105 176.2
[M+CH3COO]- 310.08670 198.9
[M+Na-2H]- 272.04752 161.4
[M]+ 251.07230 158.5
[M]- 251.07340 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.