CID 3004587

Nsc658504

Structural Information

Molecular Formula
C8H12N4O2S
SMILES
C=CCNC(=S)NC=C(C(=O)N)C(=O)N
InChI
InChI=1S/C8H12N4O2S/c1-2-3-11-8(15)12-4-5(6(9)13)7(10)14/h2,4H,1,3H2,(H2,9,13)(H2,10,14)(H2,11,12,15)
InChIKey
ZXGQDDPUWHGNRY-UHFFFAOYSA-N
Compound name
2-[(prop-2-enylcarbamothioylamino)methylidene]propanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.0681 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.07538 152.3
[M+Na]+ 251.05732 155.3
[M-H]- 227.06082 150.8
[M+NH4]+ 246.10192 168.0
[M+K]+ 267.03126 152.3
[M+H-H2O]+ 211.06536 144.9
[M+HCOO]- 273.06630 169.4
[M+CH3COO]- 287.08195 197.2
[M+Na-2H]- 249.04277 149.5
[M]+ 228.06755 147.2
[M]- 228.06865 147.2
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.