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
3
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]+ 224.048826 146.5
[M+Na]+ 246.030768 153.9
[M-H]- 222.034274 153.3
[M+NH4]+ 241.075373 165.1
[M+K]+ 262.004708 153.1
[M+H-H2O]+ 206.038810 140.4
[M+HCOO]- 268.039751 167.0
[M+CH3COO]- 282.055401 193.0
[M+Na-2H]- 244.016216 152.2
[M]+ 223.04100142 147.8
[M]- 223.04209858 147.8
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.