CID 688692

142818-03-9

Structural Information

Molecular Formula
C11H6F3N3O4
SMILES
C1=CC(=CC=C1N2C(=C(C=N2)C(=O)O)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C11H6F3N3O4/c12-11(13,14)9-8(10(18)19)5-15-16(9)6-1-3-7(4-2-6)17(20)21/h1-5H,(H,18,19)
InChIKey
FGHNILTUXGDLKS-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

301.03104 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.03832 156.2
[M+Na]+ 324.02026 164.9
[M-H]- 300.02376 156.5
[M+NH4]+ 319.06486 168.8
[M+K]+ 339.99420 157.3
[M+H-H2O]+ 284.02830 150.9
[M+HCOO]- 346.02924 174.2
[M+CH3COO]- 360.04489 192.1
[M+Na-2H]- 322.00571 161.6
[M]+ 301.03049 151.5
[M]- 301.03159 151.5
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

patents stripe