CID 57351062

5718-26-3

Structural Information

Molecular Formula

C₂₅H₂₅N₃O₃

SMILES

CC1=NN(C(=O)C1=CC=C2C(C3=C(N2C)C=CC(=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)20-15-17(24(30)31-5)11-13-21(20)27(22)4/h6-15H,1-5H3

InChIKey

GSYLGDNZCGXCAQ-UHFFFAOYSA-N

Compound name

methyl 1,3,3-trimethyl-2-[2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)ethylidene]indole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 415.1896 Da
Monoisotopic Mass: 4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	416.196876	202.3
[M+Na]+	438.178818	212.2
[M-H]-	414.182324	210.3
[M+NH4]+	433.223423	215.6
[M+K]+	454.152758	205.4
[M+H-H2O]+	398.186860	193.1
[M+HCOO]-	460.187801	219.0
[M+CH3COO]-	474.203451	226.8
[M+Na-2H]-	436.164266	197.3
[M]+	415.18905142	205.3
[M]-	415.19014858	205.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe