CID 3004696

Nsc659532

Structural Information

Molecular Formula
C8H10N4O3S
SMILES
CC(=O)NNC(=S)N/C=C(\C#N)/C(=O)OC
InChI
InChI=1S/C8H10N4O3S/c1-5(13)11-12-8(16)10-4-6(3-9)7(14)15-2/h4H,1-2H3,(H,11,13)(H2,10,12,16)/b6-4+
InChIKey
IRECYZNVPROHJZ-GQCTYLIASA-N
Compound name
methyl (E)-3-(acetamidocarbamothioylamino)-2-cyanoprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.04736 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.054636 161.8
[M+Na]+ 265.036578 167.0
[M-H]- 241.040084 162.3
[M+NH4]+ 260.081183 176.4
[M+K]+ 281.010518 167.1
[M+H-H2O]+ 225.044620 148.3
[M+HCOO]- 287.045561 175.9
[M+CH3COO]- 301.061211 206.1
[M+Na-2H]- 263.022026 160.5
[M]+ 242.04681142 156.4
[M]- 242.04790858 156.4
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.