CID 6437603

Einecs 227-217-5

Structural Information

Molecular Formula
C25H25N3O3
SMILES
CC\1=NN(C(=O)/C1=C\C=C\2/C(C3=C(N2C)C=C(C=C3)C(=O)OC)(C)C)C4=CC=CC=C4
InChI
InChI=1S/C25H25N3O3/c1-16-19(23(29)28(26-16)18-9-7-6-8-10-18)12-14-22-25(2,3)20-13-11-17(24(30)31-5)15-21(20)27(22)4/h6-15H,1-5H3/b19-12-,22-14+
InChIKey
ODAVJKDBPPILPJ-WVZZZZASSA-N
Compound name
methyl (2E)-1,3,3-trimethyl-2-[(2Z)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)ethylidene]indole-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.1896 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.19688 202.6
[M+Na]+ 438.17882 215.6
[M+NH4]+ 433.22342 209.1
[M+K]+ 454.15276 210.3
[M-H]- 414.18232 205.4
[M+Na-2H]- 436.16427 207.9
[M]+ 415.18905 205.2
[M]- 415.19015 205.2
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.