CID 2106680

2-cyano-3-[2,5-dimethyl-1-(naphthalen-1-yl)-1h-pyrrol-3-yl]prop-2-enoic acid

Structural Information

Molecular Formula
C20H16N2O2
SMILES
CC1=CC(=C(N1C2=CC=CC3=CC=CC=C32)C)/C=C(\C#N)/C(=O)O
InChI
InChI=1S/C20H16N2O2/c1-13-10-16(11-17(12-21)20(23)24)14(2)22(13)19-9-5-7-15-6-3-4-8-18(15)19/h3-11H,1-2H3,(H,23,24)/b17-11+
InChIKey
WOQDKUQIEVTMTC-GZTJUZNOSA-N
Compound name
(E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.1212 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.128476 182.7
[M+Na]+ 339.110418 194.2
[M-H]- 315.113924 186.6
[M+NH4]+ 334.155023 196.2
[M+K]+ 355.084358 185.5
[M+H-H2O]+ 299.118460 168.2
[M+HCOO]- 361.119401 199.1
[M+CH3COO]- 375.135051 216.3
[M+Na-2H]- 337.095866 182.1
[M]+ 316.12065142 179.2
[M]- 316.12174858 179.2
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.