CID 45051098

853348-99-9

Structural Information

Molecular Formula
C17H18BrIN2O4
SMILES
CC(C)(C)C1=C(C=CC(=C1)Br)N2C(=C(C(=N2)C(=O)OC)C(=O)OC)I
InChI
InChI=1S/C17H18BrIN2O4/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
KBKPFDUDLIOJEY-UHFFFAOYSA-N
Compound name
dimethyl 1-(4-bromo-2-tert-butylphenyl)-5-iodopyrazole-3,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.94946 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.95674 193.1
[M+Na]+ 542.93868 198.2
[M-H]- 518.94218 194.0
[M+NH4]+ 537.98328 203.0
[M+K]+ 558.91262 193.7
[M+H-H2O]+ 502.94672 187.9
[M+HCOO]- 564.94766 205.0
[M+CH3COO]- 578.96331 225.4
[M+Na-2H]- 540.92413 182.6
[M]+ 519.94891 213.5
[M]- 519.95001 213.5
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.