CID 6474134

Nsc637917

Structural Information

Molecular Formula
C25H19N5O4
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CC3=N/C(=C/C4=CC=C(C=C4)N(CCC#N)CCC#N)/C(=O)O3
InChI
InChI=1S/C25H19N5O4/c26-11-3-13-29(14-4-12-27)18-9-7-17(8-10-18)15-21-25(33)34-22(28-21)16-30-23(31)19-5-1-2-6-20(19)24(30)32/h1-2,5-10,15H,3-4,13-14,16H2/b21-15+
InChIKey
ZUGCHGMIXIPYQE-RCCKNPSSSA-N
Compound name
3-[N-(2-cyanoethyl)-4-[(E)-[2-[(1,3-dioxoisoindol-2-yl)methyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.1437 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.15098 205.0
[M+Na]+ 476.13292 214.5
[M-H]- 452.13642 208.9
[M+NH4]+ 471.17752 209.9
[M+K]+ 492.10686 205.7
[M+H-H2O]+ 436.14096 185.7
[M+HCOO]- 498.14190 213.8
[M+CH3COO]- 512.15755 249.5
[M+Na-2H]- 474.11837 200.2
[M]+ 453.14315 198.6
[M]- 453.14425 198.6
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.