CID 293227

Nsc159566

Structural Information

Molecular Formula
C16H15BrO4
SMILES
CC1=CC(=C(C(=C1C2=C(C(=O)C(=C(C2=O)O)C)O)C)Br)C
InChI
InChI=1S/C16H15BrO4/c1-6-5-7(2)12(17)8(3)10(6)11-15(20)13(18)9(4)14(19)16(11)21/h5,18,21H,1-4H3
InChIKey
MOMQVHNCBIQCDX-UHFFFAOYSA-N
Compound name
2-(3-bromo-2,4,6-trimethylphenyl)-3,6-dihydroxy-5-methylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

350.01538 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.02266 166.8
[M+Na]+ 373.00460 181.0
[M-H]- 349.00810 175.1
[M+NH4]+ 368.04920 183.8
[M+K]+ 388.97854 168.6
[M+H-H2O]+ 333.01264 166.3
[M+HCOO]- 395.01358 184.4
[M+CH3COO]- 409.02923 210.1
[M+Na-2H]- 370.99005 167.0
[M]+ 350.01483 187.6
[M]- 350.01593 187.6
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

No patent data available for this compound.