CID 3004596

Nsc658513

Structural Information

Molecular Formula
C8H10N4OS
SMILES
C=CCNC(=S)N/C=C(\C#N)/C(=O)N
InChI
InChI=1S/C8H10N4OS/c1-2-3-11-8(14)12-5-6(4-9)7(10)13/h2,5H,1,3H2,(H2,10,13)(H2,11,12,14)/b6-5+
InChIKey
DYCKHRLWWQEWOV-AATRIKPKSA-N
Compound name
(E)-2-cyano-3-(prop-2-enylcarbamothioylamino)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.05753 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.06481 155.7
[M+Na]+ 233.04675 161.5
[M-H]- 209.05025 155.9
[M+NH4]+ 228.09135 171.4
[M+K]+ 249.02069 159.7
[M+H-H2O]+ 193.05479 142.6
[M+HCOO]- 255.05573 169.8
[M+CH3COO]- 269.07138 202.7
[M+Na-2H]- 231.03220 154.3
[M]+ 210.05698 147.7
[M]- 210.05808 147.7
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.