CID 9927531

Bibr 1532

Structural Information

Molecular Formula
C21H17NO3
SMILES
C/C(=C\C(=O)NC1=CC=CC=C1C(=O)O)/C2=CC3=CC=CC=C3C=C2
InChI
InChI=1S/C21H17NO3/c1-14(16-11-10-15-6-2-3-7-17(15)13-16)12-20(23)22-19-9-5-4-8-18(19)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)/b14-12+
InChIKey
PGFQXGLPJUCTOI-WYMLVPIESA-N
Compound name
2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

71
References

832
Patents

331.12085 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.12813 177.7
[M+Na]+ 354.11007 182.8
[M-H]- 330.11357 183.5
[M+NH4]+ 349.15467 190.7
[M+K]+ 370.08401 177.7
[M+H-H2O]+ 314.11811 169.3
[M+HCOO]- 376.11905 197.0
[M+CH3COO]- 390.13470 210.8
[M+Na-2H]- 352.09552 180.3
[M]+ 331.12030 176.2
[M]- 331.12140 176.2
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