CID 4586522

2-ethynyl-6-methoxynaphthalene

Structural Information

Molecular Formula
C13H10O
SMILES
COC1=CC2=C(C=C1)C=C(C=C2)C#C
InChI
InChI=1S/C13H10O/c1-3-10-4-5-12-9-13(14-2)7-6-11(12)8-10/h1,4-9H,2H3
InChIKey
PATPLTUFXUXNDY-UHFFFAOYSA-N
Compound name
2-ethynyl-6-methoxynaphthalene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

114
Patents

182.07317 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.08045 140.6
[M+Na]+ 205.06239 152.8
[M-H]- 181.06589 143.8
[M+NH4]+ 200.10699 159.7
[M+K]+ 221.03633 146.3
[M+H-H2O]+ 165.07043 129.1
[M+HCOO]- 227.07137 158.4
[M+CH3COO]- 241.08702 191.4
[M+Na-2H]- 203.04784 147.2
[M]+ 182.07262 136.7
[M]- 182.07372 136.7
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