CID 56999

95991-74-5

Structural Information

Molecular Formula
C10H9BrO2
SMILES
CC1C2=CC=CC=C2C(C(=O)O1)Br
InChI
InChI=1S/C10H9BrO2/c1-6-7-4-2-3-5-8(7)9(11)10(12)13-6/h2-6,9H,1H3
InChIKey
XFOSYZQHNVJUDK-UHFFFAOYSA-N
Compound name
4-bromo-1-methyl-1,4-dihydroisochromen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.97859 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.98587 139.7
[M+Na]+ 262.96781 144.4
[M+NH4]+ 258.01241 145.5
[M+K]+ 278.94175 144.1
[M-H]- 238.97131 142.2
[M+Na-2H]- 260.95326 142.7
[M]+ 239.97804 140.0
[M]- 239.97914 140.0
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.