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]+ 221.036386 142.8
[M+Na]+ 243.018328 152.6
[M-H]- 219.021834 146.4
[M+NH4]+ 238.062933 162.7
[M+K]+ 258.992268 147.4
[M+H-H2O]+ 203.026370 138.1
[M+HCOO]- 265.027311 159.9
[M+CH3COO]- 279.042961 185.3
[M+Na-2H]- 241.003776 149.2
[M]+ 220.02856142 145.2
[M]- 220.02965858 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.