CID 6477361

Nsc647945

Structural Information

Molecular Formula
C25H22N4O2
SMILES
CC1=C(C=CC(=C1)N(CCC#N)CCC#N)/C=C\2/C(=O)OC(=N2)/C=C/C3=CC=CC=C3
InChI
InChI=1S/C25H22N4O2/c1-19-17-22(29(15-5-13-26)16-6-14-27)11-10-21(19)18-23-25(30)31-24(28-23)12-9-20-7-3-2-4-8-20/h2-4,7-12,17-18H,5-6,15-16H2,1H3/b12-9+,23-18-
InChIKey
XQHPEBMPKYNMKS-MUXFZUAMSA-N
Compound name
3-[N-(2-cyanoethyl)-3-methyl-4-[(Z)-[5-oxo-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-ylidene]methyl]anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.1743 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.18158 202.4
[M+Na]+ 433.16352 211.2
[M-H]- 409.16702 206.8
[M+NH4]+ 428.20812 208.0
[M+K]+ 449.13746 203.1
[M+H-H2O]+ 393.17156 183.0
[M+HCOO]- 455.17250 212.7
[M+CH3COO]- 469.18815 244.8
[M+Na-2H]- 431.14897 198.8
[M]+ 410.17375 195.2
[M]- 410.17485 195.2
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.