CID 2421070

736949-02-3

Structural Information

Molecular Formula
C17H16N2O2
SMILES
CC1=CC(=CC=C1)N2C(=CC(=C2C)/C=C(\C#N)/C(=O)O)C
InChI
InChI=1S/C17H16N2O2/c1-11-5-4-6-16(7-11)19-12(2)8-14(13(19)3)9-15(10-18)17(20)21/h4-9H,1-3H3,(H,20,21)/b15-9+
InChIKey
PYJLFGHDGOXLJV-OQLLNIDSSA-N
Compound name
(E)-2-cyano-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.1212 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.12848 164.8
[M+Na]+ 303.11042 176.3
[M+NH4]+ 298.15502 167.7
[M+K]+ 319.08436 169.1
[M-H]- 279.11392 159.1
[M+Na-2H]- 301.09587 167.2
[M]+ 280.12065 163.8
[M]- 280.12175 163.8
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.