CID 2452135

733030-71-2

Structural Information

Molecular Formula
C17H16N2O2
SMILES
CC1=CC=C(C=C1)N2C(=CC(=C2C)/C=C(\C#N)/C(=O)O)C
InChI
InChI=1S/C17H16N2O2/c1-11-4-6-16(7-5-11)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
JQDXFUMSLUWYKI-OQLLNIDSSA-N
Compound name
(E)-2-cyano-3-[2,5-dimethyl-1-(4-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 169.3
[M+Na]+ 303.11042 179.6
[M-H]- 279.11392 172.7
[M+NH4]+ 298.15502 183.5
[M+K]+ 319.08436 173.7
[M+H-H2O]+ 263.11846 155.3
[M+HCOO]- 325.11940 185.8
[M+CH3COO]- 339.13505 210.6
[M+Na-2H]- 301.09587 167.3
[M]+ 280.12065 164.9
[M]- 280.12175 164.9
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.