CID 11085203

3-methoxy-5-methyl-1-naphthoate

Structural Information

Molecular Formula
C13H12O3
SMILES
CC1=C2C=C(C=C(C2=CC=C1)C(=O)O)OC
InChI
InChI=1S/C13H12O3/c1-8-4-3-5-10-11(8)6-9(16-2)7-12(10)13(14)15/h3-7H,1-2H3,(H,14,15)
InChIKey
LBYWDHUJYQYMJV-UHFFFAOYSA-N
Compound name
3-methoxy-5-methylnaphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

216.07864 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.08592 144.3
[M+Na]+ 239.06786 153.6
[M-H]- 215.07136 148.3
[M+NH4]+ 234.11246 163.7
[M+K]+ 255.04180 150.8
[M+H-H2O]+ 199.07590 138.6
[M+HCOO]- 261.07684 165.8
[M+CH3COO]- 275.09249 187.9
[M+Na-2H]- 237.05331 150.0
[M]+ 216.07809 146.8
[M]- 216.07919 146.8
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