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]+ 243.05464 161.8
[M+Na]+ 265.03658 167.0
[M-H]- 241.04008 162.3
[M+NH4]+ 260.08118 176.4
[M+K]+ 281.01052 167.1
[M+H-H2O]+ 225.04462 148.3
[M+HCOO]- 287.04556 175.9
[M+CH3COO]- 301.06121 206.1
[M+Na-2H]- 263.02203 160.5
[M]+ 242.04681 156.4
[M]- 242.04791 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.