CID 5469594

Nsc690615

Structural Information

Molecular Formula
C17H16N4OS2
SMILES
CC1=C(C=CC(=C1)N(CCC#N)CCC#N)/C=C\2/C(=O)NC(=S)S2
InChI
InChI=1S/C17H16N4OS2/c1-12-10-14(21(8-2-6-18)9-3-7-19)5-4-13(12)11-15-16(22)20-17(23)24-15/h4-5,10-11H,2-3,8-9H2,1H3,(H,20,22,23)/b15-11-
InChIKey
JPKDJFBEERCSRW-PTNGSMBKSA-N
Compound name
3-[N-(2-cyanoethyl)-3-methyl-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

356.07657 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.08385 196.6
[M+Na]+ 379.06579 206.1
[M-H]- 355.06929 201.3
[M+NH4]+ 374.11039 206.0
[M+K]+ 395.03973 200.5
[M+H-H2O]+ 339.07383 180.7
[M+HCOO]- 401.07477 199.5
[M+CH3COO]- 415.09042 234.8
[M+Na-2H]- 377.05124 191.0
[M]+ 356.07602 189.4
[M]- 356.07712 189.4
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.