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 150.1
[M+Na]+ 306.95762 161.9
[M-H]- 282.96112 156.9
[M+NH4]+ 302.00222 170.7
[M+K]+ 322.93156 152.6
[M+H-H2O]+ 266.96566 151.1
[M+HCOO]- 328.96660 166.4
[M+CH3COO]- 342.98225 193.4
[M+Na-2H]- 304.94307 157.8
[M]+ 283.96785 169.4
[M]- 283.96895 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.