CID 5469593

Nsc690614

Structural Information

Molecular Formula
C16H14N4OS2
SMILES
C1=CC(=CC=C1/C=C\2/C(=O)NC(=S)S2)N(CCC#N)CCC#N
InChI
InChI=1S/C16H14N4OS2/c17-7-1-9-20(10-2-8-18)13-5-3-12(4-6-13)11-14-15(21)19-16(22)23-14/h3-6,11H,1-2,9-10H2,(H,19,21,22)/b14-11-
InChIKey
YFYBUQFLYHSAPN-KAMYIIQDSA-N
Compound name
3-[N-(2-cyanoethyl)-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.0609 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.06818 194.3
[M+Na]+ 365.05012 203.8
[M-H]- 341.05362 198.9
[M+NH4]+ 360.09472 204.0
[M+K]+ 381.02406 198.1
[M+H-H2O]+ 325.05816 178.3
[M+HCOO]- 387.05910 197.4
[M+CH3COO]- 401.07475 232.1
[M+Na-2H]- 363.03557 189.4
[M]+ 342.06035 186.6
[M]- 342.06145 186.6
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.