CID 17015056

951901-84-1

Structural Information

Molecular Formula
C11H9BrO4
SMILES
CC1(CC2=C(C=C(C=C2)Br)C(=O)O1)C(=O)O
InChI
InChI=1S/C11H9BrO4/c1-11(10(14)15)5-6-2-3-7(12)4-8(6)9(13)16-11/h2-4H,5H2,1H3,(H,14,15)
InChIKey
HADYBUOGLZAULR-UHFFFAOYSA-N
Compound name
7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.9684 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.97568 149.9
[M+Na]+ 306.95762 152.8
[M+NH4]+ 302.00222 155.1
[M+K]+ 322.93156 152.7
[M-H]- 282.96112 150.6
[M+Na-2H]- 304.94307 152.2
[M]+ 283.96785 149.4
[M]- 283.96895 149.4
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.