CID 6477561

Nsc690616

Structural Information

Molecular Formula
C17H16N4O2S2
SMILES
COC1=C(C=CC(=C1)N(CCC#N)CCC#N)/C=C/2\C(=O)NC(=S)S2
InChI
InChI=1S/C17H16N4O2S2/c1-23-14-11-13(21(8-2-6-18)9-3-7-19)5-4-12(14)10-15-16(22)20-17(24)25-15/h4-5,10-11H,2-3,8-9H2,1H3,(H,20,22,24)/b15-10+
InChIKey
UFTPGSRNSYAVIA-XNTDXEJSSA-N
Compound name
3-[N-(2-cyanoethyl)-3-methoxy-4-[(E)-(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

372.07147 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.07875 197.8
[M+Na]+ 395.06069 207.1
[M-H]- 371.06419 202.5
[M+NH4]+ 390.10529 206.7
[M+K]+ 411.03463 202.0
[M+H-H2O]+ 355.06873 181.8
[M+HCOO]- 417.06967 200.9
[M+CH3COO]- 431.08532 236.1
[M+Na-2H]- 393.04614 192.6
[M]+ 372.07092 191.4
[M]- 372.07202 191.4
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.