CID 362074

Nsc625596

Structural Information

Molecular Formula
C19H16O3
SMILES
COC1=CC=CC(=C1CC2=CC=CC3=CC=CC=C32)C(=O)O
InChI
InChI=1S/C19H16O3/c1-22-18-11-5-10-16(19(20)21)17(18)12-14-8-4-7-13-6-2-3-9-15(13)14/h2-11H,12H2,1H3,(H,20,21)
InChIKey
VRMABUVODPLZQQ-UHFFFAOYSA-N
Compound name
3-methoxy-2-(naphthalen-1-ylmethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.10995 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.11723 166.9
[M+Na]+ 315.09917 174.7
[M-H]- 291.10267 173.3
[M+NH4]+ 310.14377 182.5
[M+K]+ 331.07311 169.9
[M+H-H2O]+ 275.10721 158.9
[M+HCOO]- 337.10815 187.5
[M+CH3COO]- 351.12380 201.9
[M+Na-2H]- 313.08462 171.6
[M]+ 292.10940 168.6
[M]- 292.11050 168.6
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.