CID 2421074

736949-03-4

Structural Information

Molecular Formula
C17H16N2O3
SMILES
CC1=CC(=C(N1C2=CC=C(C=C2)OC)C)/C=C(\C#N)/C(=O)O
InChI
InChI=1S/C17H16N2O3/c1-11-8-13(9-14(10-18)17(20)21)12(2)19(11)15-4-6-16(22-3)7-5-15/h4-9H,1-3H3,(H,20,21)/b14-9+
InChIKey
JIVABGGYCQYCOU-NTEUORMPSA-N
Compound name
(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.1161 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.12338 171.5
[M+Na]+ 319.10532 181.5
[M-H]- 295.10882 174.9
[M+NH4]+ 314.14992 185.0
[M+K]+ 335.07926 176.3
[M+H-H2O]+ 279.11336 157.3
[M+HCOO]- 341.11430 188.2
[M+CH3COO]- 355.12995 212.5
[M+Na-2H]- 317.09077 169.6
[M]+ 296.11555 168.4
[M]- 296.11665 168.4
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.