CID 10978350

30236-02-3

Structural Information

Molecular Formula
C12H9BrO2
SMILES
C1=CC=C2C(=C1)C(=CC=C2C(=O)O)CBr
InChI
InChI=1S/C12H9BrO2/c13-7-8-5-6-11(12(14)15)10-4-2-1-3-9(8)10/h1-6H,7H2,(H,14,15)
InChIKey
FPUUDRJMMXKEMP-UHFFFAOYSA-N
Compound name
4-(bromomethyl)naphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

263.97858 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.985856 149.4
[M+Na]+ 286.967798 160.9
[M-H]- 262.971304 155.4
[M+NH4]+ 282.012403 170.1
[M+K]+ 302.941738 149.2
[M+H-H2O]+ 246.975840 149.7
[M+HCOO]- 308.976781 168.4
[M+CH3COO]- 322.992431 191.5
[M+Na-2H]- 284.953246 156.8
[M]+ 263.97803142 168.1
[M]- 263.97912858 168.1
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