CID 6437589

Einecs 230-321-3

Structural Information

Molecular Formula
C25H24N2O4
SMILES
CC\1(C2=C(C=CC(=C2)C(=O)OC)N(/C1=C/C=C(\C#N)/C(=O)OCC3=CC=CC=C3)C)C
InChI
InChI=1S/C25H24N2O4/c1-25(2)20-14-18(23(28)30-4)10-12-21(20)27(3)22(25)13-11-19(15-26)24(29)31-16-17-8-6-5-7-9-17/h5-14H,16H2,1-4H3/b19-11+,22-13+
InChIKey
CMZXMMGJBKMTFM-YCHSJLLCSA-N
Compound name
methyl (2E)-2-[(E)-3-cyano-4-oxo-4-phenylmethoxybut-2-enylidene]-1,3,3-trimethylindole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.1736 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.18088 206.3
[M+Na]+ 439.16282 215.6
[M-H]- 415.16632 210.6
[M+NH4]+ 434.20742 218.3
[M+K]+ 455.13676 207.4
[M+H-H2O]+ 399.17086 191.6
[M+HCOO]- 461.17180 219.8
[M+CH3COO]- 475.18745 233.2
[M+Na-2H]- 437.14827 202.8
[M]+ 416.17305 204.3
[M]- 416.17415 204.3
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.