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]+ 297.123376 171.5
[M+Na]+ 319.105318 181.5
[M-H]- 295.108824 174.9
[M+NH4]+ 314.149923 185.0
[M+K]+ 335.079258 176.3
[M+H-H2O]+ 279.113360 157.3
[M+HCOO]- 341.114301 188.2
[M+CH3COO]- 355.129951 212.5
[M+Na-2H]- 317.090766 169.6
[M]+ 296.11555142 168.4
[M]- 296.11664858 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.