CID 302907

2-((4-chloronaphthalen-1-yl)oxy)acetic acid

Structural Information

Molecular Formula
C12H9ClO3
SMILES
C1=CC=C2C(=C1)C(=CC=C2Cl)OCC(=O)O
InChI
InChI=1S/C12H9ClO3/c13-10-5-6-11(16-7-12(14)15)9-4-2-1-3-8(9)10/h1-6H,7H2,(H,14,15)
InChIKey
MNLRUNHEJYLLBJ-UHFFFAOYSA-N
Compound name
2-(4-chloronaphthalen-1-yl)oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

236.02402 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.031296 145.6
[M+Na]+ 259.013238 155.3
[M-H]- 235.016744 149.2
[M+NH4]+ 254.057843 164.9
[M+K]+ 274.987178 150.8
[M+H-H2O]+ 219.021280 140.8
[M+HCOO]- 281.022221 163.0
[M+CH3COO]- 295.037871 187.4
[M+Na-2H]- 256.998686 152.2
[M]+ 236.02347142 149.6
[M]- 236.02456858 149.6
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

patents stripe