CID 124707716

2-(3-chloronaphthalen-1-yl)acetic acid

Structural Information

Molecular Formula
C12H9ClO2
SMILES
C1=CC=C2C(=C1)C=C(C=C2CC(=O)O)Cl
InChI
InChI=1S/C12H9ClO2/c13-10-5-8-3-1-2-4-11(8)9(6-10)7-12(14)15/h1-6H,7H2,(H,14,15)
InChIKey
QYUWUJXXOVFMFA-UHFFFAOYSA-N
Compound name
2-(3-chloronaphthalen-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.02911 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.03639 142.8
[M+Na]+ 243.01833 152.6
[M-H]- 219.02183 146.4
[M+NH4]+ 238.06293 162.7
[M+K]+ 258.99227 147.4
[M+H-H2O]+ 203.02637 138.1
[M+HCOO]- 265.02731 159.9
[M+CH3COO]- 279.04296 185.3
[M+Na-2H]- 241.00378 149.2
[M]+ 220.02856 145.2
[M]- 220.02966 145.2
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.