CID 2729629

2-bromo-5-methyl-1,4-benzoquinone

Structural Information

Molecular Formula
C7H5BrO2
SMILES
CC1=CC(=O)C(=CC1=O)Br
InChI
InChI=1S/C7H5BrO2/c1-4-2-7(10)5(8)3-6(4)9/h2-3H,1H3
InChIKey
GELQQGMYSDRBHC-UHFFFAOYSA-N
Compound name
2-bromo-5-methylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

199.9473 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.95458 127.9
[M+Na]+ 222.93652 141.5
[M-H]- 198.94002 135.1
[M+NH4]+ 217.98112 151.3
[M+K]+ 238.91046 131.1
[M+H-H2O]+ 182.94456 129.0
[M+HCOO]- 244.94550 150.0
[M+CH3COO]- 258.96115 182.0
[M+Na-2H]- 220.92197 135.4
[M]+ 199.94675 146.9
[M]- 199.94785 146.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe