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
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 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.