CID 3004744

Nsc659678

Structural Information

Molecular Formula
C7H7N3O2S2
SMILES
COC(=O)/C(=C/NC(=S)C(=S)N)/C#N
InChI
InChI=1S/C7H7N3O2S2/c1-12-7(11)4(2-8)3-10-6(14)5(9)13/h3H,1H3,(H2,9,13)(H,10,14)/b4-3+
InChIKey
AGOJLRXABSYCNA-ONEGZZNKSA-N
Compound name
methyl (E)-3-[(2-amino-2-sulfanylideneethanethioyl)amino]-2-cyanoprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.99797 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.00525 159.9
[M+Na]+ 251.98719 166.3
[M-H]- 227.99069 160.4
[M+NH4]+ 247.03179 175.3
[M+K]+ 267.96113 164.3
[M+H-H2O]+ 211.99523 147.2
[M+HCOO]- 273.99617 167.0
[M+CH3COO]- 288.01182 201.6
[M+Na-2H]- 249.97264 156.4
[M]+ 228.99742 153.8
[M]- 228.99852 153.8
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.