CID 20439316

4,4-dimethyl-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

Structural Information

Molecular Formula
C13H16O2
SMILES
CC1(CCC(C2=CC=CC=C21)C(=O)O)C
InChI
InChI=1S/C13H16O2/c1-13(2)8-7-10(12(14)15)9-5-3-4-6-11(9)13/h3-6,10H,7-8H2,1-2H3,(H,14,15)
InChIKey
WZXRUGMJTCDPDH-UHFFFAOYSA-N
Compound name
4,4-dimethyl-2,3-dihydro-1H-naphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

204.11504 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.12232 144.7
[M+Na]+ 227.10426 152.2
[M-H]- 203.10776 147.9
[M+NH4]+ 222.14886 166.4
[M+K]+ 243.07820 149.3
[M+H-H2O]+ 187.11230 139.7
[M+HCOO]- 249.11324 163.1
[M+CH3COO]- 263.12889 184.8
[M+Na-2H]- 225.08971 150.1
[M]+ 204.11449 142.7
[M]- 204.11559 142.7
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