CID 3004893

Nsc660049

Structural Information

Molecular Formula
C9H11N3O2S
SMILES
COC(=O)/C(=C/NC(=S)NCC=C)/C#N
InChI
InChI=1S/C9H11N3O2S/c1-3-4-11-9(15)12-6-7(5-10)8(13)14-2/h3,6H,1,4H2,2H3,(H2,11,12,15)/b7-6+
InChIKey
XJNKBVSDPDURFM-VOTSOKGWSA-N
Compound name
methyl (E)-2-cyano-3-(prop-2-enylcarbamothioylamino)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.0572 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.06448 157.5
[M+Na]+ 248.04642 163.9
[M-H]- 224.04992 158.2
[M+NH4]+ 243.09102 173.4
[M+K]+ 264.02036 162.4
[M+H-H2O]+ 208.05446 144.7
[M+HCOO]- 270.05540 171.5
[M+CH3COO]- 284.07105 202.5
[M+Na-2H]- 246.03187 156.6
[M]+ 225.05665 152.9
[M]- 225.05775 152.9
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.