CID 2421134

736949-16-9

Structural Information

Molecular Formula
C18H18N2O3
SMILES
CCOC1=CC=C(C=C1)N2C(=CC(=C2C)/C=C(\C#N)/C(=O)O)C
InChI
InChI=1S/C18H18N2O3/c1-4-23-17-7-5-16(6-8-17)20-12(2)9-14(13(20)3)10-15(11-19)18(21)22/h5-10H,4H2,1-3H3,(H,21,22)/b15-10+
InChIKey
GHLHRFMRFPOJLT-XNTDXEJSSA-N
Compound name
(E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.13174 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.139016 175.4
[M+Na]+ 333.120958 185.1
[M-H]- 309.124464 178.7
[M+NH4]+ 328.165563 188.4
[M+K]+ 349.094898 179.7
[M+H-H2O]+ 293.129000 161.1
[M+HCOO]- 355.129941 191.8
[M+CH3COO]- 369.145591 215.1
[M+Na-2H]- 331.106406 173.1
[M]+ 310.13119142 172.7
[M]- 310.13228858 172.7
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.