CID 65851

Nafagrel

Structural Information

Molecular Formula
C15H16N2O2
SMILES
C1CC2=C(CC1CN3C=CN=C3)C=CC(=C2)C(=O)O
InChI
InChI=1S/C15H16N2O2/c18-15(19)14-4-3-12-7-11(1-2-13(12)8-14)9-17-6-5-16-10-17/h3-6,8,10-11H,1-2,7,9H2,(H,18,19)
InChIKey
VJJHOPPXRPHVCA-UHFFFAOYSA-N
Compound name
6-(imidazol-1-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

39
References

178
Patents

256.1212 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.128476 158.6
[M+Na]+ 279.110418 165.3
[M-H]- 255.113924 161.9
[M+NH4]+ 274.155023 174.5
[M+K]+ 295.084358 160.8
[M+H-H2O]+ 239.118460 150.2
[M+HCOO]- 301.119401 175.8
[M+CH3COO]- 315.135051 169.4
[M+Na-2H]- 277.095866 161.4
[M]+ 256.12065142 156.2
[M]- 256.12174858 156.2
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