CID 11529664

84236-26-0

Structural Information

Molecular Formula
C14H13BrO3
SMILES
C[C@@H](C1=CC2=C(C=C1)C(=C(C=C2)OC)Br)C(=O)O
InChI
InChI=1S/C14H13BrO3/c1-8(14(16)17)9-3-5-11-10(7-9)4-6-12(18-2)13(11)15/h3-8H,1-2H3,(H,16,17)/t8-/m0/s1
InChIKey
JZRWXNBIQCMXSU-QMMMGPOBSA-N
Compound name
(2S)-2-(5-bromo-6-methoxynaphthalen-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

308.00482 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.01210 156.4
[M+Na]+ 330.99404 160.1
[M+NH4]+ 326.03864 160.8
[M+K]+ 346.96798 160.5
[M-H]- 306.99754 156.7
[M+Na-2H]- 328.97949 158.8
[M]+ 308.00427 155.8
[M]- 308.00537 155.8
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