CID 53938557

2,6-dimethylnaphthalene-1-carboxylic acid

Structural Information

Molecular Formula
C13H12O2
SMILES
CC1=CC2=C(C=C1)C(=C(C=C2)C)C(=O)O
InChI
InChI=1S/C13H12O2/c1-8-3-6-11-10(7-8)5-4-9(2)12(11)13(14)15/h3-7H,1-2H3,(H,14,15)
InChIKey
IWEATXLWFWACOA-UHFFFAOYSA-N
Compound name
2,6-dimethylnaphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

632
Patents

200.08372 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.090996 141.0
[M+Na]+ 223.072938 150.5
[M-H]- 199.076444 145.0
[M+NH4]+ 218.117543 161.2
[M+K]+ 239.046878 147.0
[M+H-H2O]+ 183.080980 135.5
[M+HCOO]- 245.081921 162.3
[M+CH3COO]- 259.097571 185.8
[M+Na-2H]- 221.058386 146.6
[M]+ 200.08317142 142.0
[M]- 200.08426858 142.0
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