CID 56009

Rolafagrel

Structural Information

Molecular Formula
C14H12N2O2
SMILES
C1CC(=CC2=C1C=CC(=C2)C(=O)O)N3C=CN=C3
InChI
InChI=1S/C14H12N2O2/c17-14(18)11-2-1-10-3-4-13(8-12(10)7-11)16-6-5-15-9-16/h1-2,5-9H,3-4H2,(H,17,18)
InChIKey
DQEDSIVMYUUZCK-UHFFFAOYSA-N
Compound name
7-imidazol-1-yl-5,6-dihydronaphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

156
Patents

240.08987 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.09715 152.6
[M+Na]+ 263.07909 160.8
[M-H]- 239.08259 156.5
[M+NH4]+ 258.12369 169.3
[M+K]+ 279.05303 156.4
[M+H-H2O]+ 223.08713 144.5
[M+HCOO]- 285.08807 171.7
[M+CH3COO]- 299.10372 164.5
[M+Na-2H]- 261.06454 157.0
[M]+ 240.08932 151.3
[M]- 240.09042 151.3
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