CID 3071910

139266-56-1

Structural Information

Molecular Formula
C14H10Br2O4
SMILES
CC1=CC=C(C=C1)C2=C(C(=O)C(=C(O2)C(=O)OC)Br)Br
InChI
InChI=1S/C14H10Br2O4/c1-7-3-5-8(6-4-7)12-9(15)11(17)10(16)13(20-12)14(18)19-2/h3-6H,1-2H3
InChIKey
AHABCIXVIRDFKD-UHFFFAOYSA-N
Compound name
methyl 3,5-dibromo-6-(4-methylphenyl)-4-oxopyran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.8946 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.90188 159.9
[M+Na]+ 422.88382 171.4
[M-H]- 398.88732 170.1
[M+NH4]+ 417.92842 175.0
[M+K]+ 438.85776 157.9
[M+H-H2O]+ 382.89186 166.9
[M+HCOO]- 444.89280 175.4
[M+CH3COO]- 458.90845 217.7
[M+Na-2H]- 420.86927 164.8
[M]+ 399.89405 197.7
[M]- 399.89515 197.7
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.