CID 178200095

6-bromo-2-(methoxymethyl)-2-methyl-3,4-dihydro-2h-1-benzopyran-4-one

Structural Information

Molecular Formula
C12H13BrO3
SMILES
CC1(CC(=O)C2=C(O1)C=CC(=C2)Br)COC
InChI
InChI=1S/C12H13BrO3/c1-12(7-15-2)6-10(14)9-5-8(13)3-4-11(9)16-12/h3-5H,6-7H2,1-2H3
InChIKey
YGMMIMFVOPCVEK-UHFFFAOYSA-N
Compound name
6-bromo-2-(methoxymethyl)-2-methyl-3H-chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.00482 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.012096 152.5
[M+Na]+ 306.994038 164.6
[M-H]- 282.997544 160.5
[M+NH4]+ 302.038643 174.1
[M+K]+ 322.967978 155.5
[M+H-H2O]+ 267.002080 153.2
[M+HCOO]- 329.003021 170.6
[M+CH3COO]- 343.018671 196.3
[M+Na-2H]- 304.979486 161.1
[M]+ 284.00427142 173.7
[M]- 284.00536858 173.7
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.