CID 11254633

179420-77-0

Structural Information

Molecular Formula
C12H13BrO3
SMILES
C1COCCC1(C2=CC(=CC=C2)Br)C(=O)O
InChI
InChI=1S/C12H13BrO3/c13-10-3-1-2-9(8-10)12(11(14)15)4-6-16-7-5-12/h1-3,8H,4-7H2,(H,14,15)
InChIKey
QQHCLIPWQURSGS-UHFFFAOYSA-N
Compound name
4-(3-bromophenyl)oxane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

284.00482 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.012096 155.9
[M+Na]+ 306.994038 164.4
[M-H]- 282.997544 163.8
[M+NH4]+ 302.038643 174.7
[M+K]+ 322.967978 155.2
[M+H-H2O]+ 267.002080 156.1
[M+HCOO]- 329.003021 171.8
[M+CH3COO]- 343.018671 191.3
[M+Na-2H]- 304.979486 162.4
[M]+ 284.00427142 171.5
[M]- 284.00536858 171.5
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