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]+ 226.064476 157.5
[M+Na]+ 248.046418 163.9
[M-H]- 224.049924 158.2
[M+NH4]+ 243.091023 173.4
[M+K]+ 264.020358 162.4
[M+H-H2O]+ 208.054460 144.7
[M+HCOO]- 270.055401 171.5
[M+CH3COO]- 284.071051 202.5
[M+Na-2H]- 246.031866 156.6
[M]+ 225.05665142 152.9
[M]- 225.05774858 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.