CID 24212691

853348-97-7

Structural Information

Molecular Formula
C17H18Br2N2O4
SMILES
CC(C)(C)C1=C(C=CC(=C1)Br)N2C(=C(C(=N2)C(=O)OC)C(=O)OC)Br
InChI
InChI=1S/C17H18Br2N2O4/c1-17(2,3)10-8-9(18)6-7-11(10)21-14(19)12(15(22)24-4)13(20-21)16(23)25-5/h6-8H,1-5H3
InChIKey
SGVJPAIBOQLXJZ-UHFFFAOYSA-N
Compound name
dimethyl 5-bromo-1-(4-bromo-2-tert-butylphenyl)pyrazole-3,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

471.96332 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.97060 179.9
[M+Na]+ 494.95254 190.6
[M-H]- 470.95604 187.7
[M+NH4]+ 489.99714 193.3
[M+K]+ 510.92648 176.3
[M+H-H2O]+ 454.96058 186.7
[M+HCOO]- 516.96152 192.1
[M+CH3COO]- 530.97717 228.0
[M+Na-2H]- 492.93799 181.1
[M]+ 471.96277 218.2
[M]- 471.96387 218.2
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.