CID 6438504

2-cyano-3-(1-phenylindol-3-yl)acrylate

Structural Information

Molecular Formula
C18H12N2O2
SMILES
C1=CC=C(C=C1)N2C=C(C3=CC=CC=C32)/C=C(\C#N)/C(=O)O
InChI
InChI=1S/C18H12N2O2/c19-11-13(18(21)22)10-14-12-20(15-6-2-1-3-7-15)17-9-5-4-8-16(14)17/h1-10,12H,(H,21,22)/b13-10+
InChIKey
BIZNHCWFGNKBBZ-JLHYYAGUSA-N
Compound name
(E)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

39
References

180
Patents

288.08987 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.097146 174.9
[M+Na]+ 311.079088 185.7
[M-H]- 287.082594 178.4
[M+NH4]+ 306.123693 188.9
[M+K]+ 327.053028 177.1
[M+H-H2O]+ 271.087130 160.2
[M+HCOO]- 333.088071 191.9
[M+CH3COO]- 347.103721 184.3
[M+Na-2H]- 309.064536 176.6
[M]+ 288.08932142 170.1
[M]- 288.09041858 170.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe