CID 62740441

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

Structural Information

Molecular Formula
C13H16O2
SMILES
CCC1(CCCC2=CC=CC=C21)C(=O)O
InChI
InChI=1S/C13H16O2/c1-2-13(12(14)15)9-5-7-10-6-3-4-8-11(10)13/h3-4,6,8H,2,5,7,9H2,1H3,(H,14,15)
InChIKey
BKXUSWUZCVUOFF-UHFFFAOYSA-N
Compound name
1-ethyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.11504 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.12232 145.7
[M+Na]+ 227.10426 152.2
[M-H]- 203.10776 148.5
[M+NH4]+ 222.14886 167.0
[M+K]+ 243.07820 149.2
[M+H-H2O]+ 187.11230 140.3
[M+HCOO]- 249.11324 164.0
[M+CH3COO]- 263.12889 183.6
[M+Na-2H]- 225.08971 151.7
[M]+ 204.11449 143.3
[M]- 204.11559 143.3
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.