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]+ 311.13902 175.4
[M+Na]+ 333.12096 185.1
[M-H]- 309.12446 178.7
[M+NH4]+ 328.16556 188.4
[M+K]+ 349.09490 179.7
[M+H-H2O]+ 293.12900 161.1
[M+HCOO]- 355.12994 191.8
[M+CH3COO]- 369.14559 215.1
[M+Na-2H]- 331.10641 173.1
[M]+ 310.13119 172.7
[M]- 310.13229 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.