CID 28557165
1-benzyl-5-(trifluoromethyl)-1h-pyrazole-4-carboxylic acid
Structural Information
- Molecular Formula
- C12H9F3N2O2
- SMILES
- C1=CC=C(C=C1)CN2C(=C(C=N2)C(=O)O)C(F)(F)F
- InChI
- InChI=1S/C12H9F3N2O2/c13-12(14,15)10-9(11(18)19)6-16-17(10)7-8-4-2-1-3-5-8/h1-6H,7H2,(H,18,19)
- InChIKey
- FKLQICCMYXQQPQ-UHFFFAOYSA-N
- Compound name
- 1-benzyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 271.06888 | 160.7 |
[M+Na]+ | 293.05082 | 169.3 |
[M+NH4]+ | 288.09542 | 164.6 |
[M+K]+ | 309.02476 | 166.8 |
[M-H]- | 269.05432 | 156.9 |
[M+Na-2H]- | 291.03627 | 164.6 |
[M]+ | 270.06105 | 160.4 |
[M]- | 270.06215 | 160.4 |
Literature stripe
Patent stripe
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