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]+ 317.12848 182.7
[M+Na]+ 339.11042 194.2
[M-H]- 315.11392 186.6
[M+NH4]+ 334.15502 196.2
[M+K]+ 355.08436 185.5
[M+H-H2O]+ 299.11846 168.2
[M+HCOO]- 361.11940 199.1
[M+CH3COO]- 375.13505 216.3
[M+Na-2H]- 337.09587 182.1
[M]+ 316.12065 179.2
[M]- 316.12175 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.