CID 2118154

749907-05-9

Structural Information

Molecular Formula
C16H13ClN2O2
SMILES
CC1=CC(=C(N1C2=CC(=CC=C2)Cl)C)/C=C(\C#N)/C(=O)O
InChI
InChI=1S/C16H13ClN2O2/c1-10-6-12(7-13(9-18)16(20)21)11(2)19(10)15-5-3-4-14(17)8-15/h3-8H,1-2H3,(H,20,21)/b13-7+
InChIKey
NYEDDKVMWGSYEN-NTUHNPAUSA-N
Compound name
(E)-3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.06656 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.07384 164.8
[M+Na]+ 323.05578 177.3
[M+NH4]+ 318.10038 168.2
[M+K]+ 339.02972 169.5
[M-H]- 299.05928 159.2
[M+Na-2H]- 321.04123 167.7
[M]+ 300.06601 164.3
[M]- 300.06711 164.3
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.