CID 360922

2-bromo-5-methoxycyclohexa-2,5-diene-1,4-dione

Structural Information

Molecular Formula
C7H5BrO3
SMILES
COC1=CC(=O)C(=CC1=O)Br
InChI
InChI=1S/C7H5BrO3/c1-11-7-3-5(9)4(8)2-6(7)10/h2-3H,1H3
InChIKey
YNEPNZYQQQVSNM-UHFFFAOYSA-N
Compound name
2-bromo-5-methoxycyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

215.94221 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.94949 130.6
[M+Na]+ 238.93143 144.0
[M-H]- 214.93493 137.7
[M+NH4]+ 233.97603 153.3
[M+K]+ 254.90537 134.1
[M+H-H2O]+ 198.93947 131.4
[M+HCOO]- 260.94041 152.9
[M+CH3COO]- 274.95606 183.9
[M+Na-2H]- 236.91688 138.1
[M]+ 215.94166 150.9
[M]- 215.94276 150.9
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

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