CID 5397312

Nsc 727

Structural Information

Molecular Formula
C9H9N3O2S
SMILES
C1OC2=C(O1)C=C(C=C2)/C=N\NC(=S)N
InChI
InChI=1S/C9H9N3O2S/c10-9(15)12-11-4-6-1-2-7-8(3-6)14-5-13-7/h1-4H,5H2,(H3,10,12,15)/b11-4-
InChIKey
XPZMHSMUMPMPMD-WCIBSUBMSA-N
Compound name
[(Z)-1,3-benzodioxol-5-ylmethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

223.04155 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.04883 148.2
[M+Na]+ 246.03077 156.8
[M+NH4]+ 241.07537 156.2
[M+K]+ 262.00471 152.2
[M-H]- 222.03427 153.6
[M+Na-2H]- 244.01622 151.3
[M]+ 223.04100 151.1
[M]- 223.04210 151.1
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.