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 146.5
[M+Na]+ 246.03077 153.9
[M-H]- 222.03427 153.3
[M+NH4]+ 241.07537 165.1
[M+K]+ 262.00471 153.1
[M+H-H2O]+ 206.03881 140.4
[M+HCOO]- 268.03975 167.0
[M+CH3COO]- 282.05540 193.0
[M+Na-2H]- 244.01622 152.2
[M]+ 223.04100 147.8
[M]- 223.04210 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.