CID 17891

Methyl 1-naphthaleneacetate

Structural Information

Molecular Formula
C13H12O2
SMILES
COC(=O)CC1=CC=CC2=CC=CC=C21
InChI
InChI=1S/C13H12O2/c1-15-13(14)9-11-7-4-6-10-5-2-3-8-12(10)11/h2-8H,9H2,1H3
InChIKey
YGGXZTQSGNFKPJ-UHFFFAOYSA-N
Compound name
methyl 2-naphthalen-1-ylacetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

1647
Patents

200.08372 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.09100 141.8
[M+Na]+ 223.07294 149.9
[M-H]- 199.07644 146.5
[M+NH4]+ 218.11754 162.2
[M+K]+ 239.04688 147.3
[M+H-H2O]+ 183.08098 135.6
[M+HCOO]- 245.08192 164.7
[M+CH3COO]- 259.09757 185.3
[M+Na-2H]- 221.05839 149.3
[M]+ 200.08317 143.8
[M]- 200.08427 143.8
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