CID 59837560

Schembl825090

Structural Information

Molecular Formula
C12H13BrO4
SMILES
COC1=CC(=C(C=C1)Br)[C@@H]2C[C@@]2(CO)C(=O)O
InChI
InChI=1S/C12H13BrO4/c1-17-7-2-3-10(13)8(4-7)9-5-12(9,6-14)11(15)16/h2-4,9,14H,5-6H2,1H3,(H,15,16)/t9-,12-/m0/s1
InChIKey
QWTZZAXPBKTYBQ-CABZTGNLSA-N
Compound name
(1R,2R)-2-(2-bromo-5-methoxyphenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

299.99973 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.00701 151.3
[M+Na]+ 322.98895 155.3
[M+NH4]+ 318.03355 156.6
[M+K]+ 338.96289 156.4
[M-H]- 298.99245 157.4
[M+Na-2H]- 320.97440 157.3
[M]+ 299.99918 153.5
[M]- 300.00028 153.5
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