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]+ 284.975676 150.1
[M+Na]+ 306.957618 161.9
[M-H]- 282.961124 156.9
[M+NH4]+ 302.002223 170.7
[M+K]+ 322.931558 152.6
[M+H-H2O]+ 266.965660 151.1
[M+HCOO]- 328.966601 166.4
[M+CH3COO]- 342.982251 193.4
[M+Na-2H]- 304.943066 157.8
[M]+ 283.96785142 169.4
[M]- 283.96894858 169.4
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.