CID 2775669

223499-20-5

Structural Information

Molecular Formula
C10H7F3N2O2S
SMILES
CN1C(=CC(=N1)C2=CC=C(S2)C(=O)O)C(F)(F)F
InChI
InChI=1S/C10H7F3N2O2S/c1-15-8(10(11,12)13)4-5(14-15)6-2-3-7(18-6)9(16)17/h2-4H,1H3,(H,16,17)
InChIKey
MGYVPTDPOYVOQK-UHFFFAOYSA-N
Compound name
5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

276.01804 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.02532 153.1
[M+Na]+ 299.00726 165.4
[M-H]- 275.01076 154.4
[M+NH4]+ 294.05186 170.8
[M+K]+ 314.98120 161.4
[M+H-H2O]+ 259.01530 145.0
[M+HCOO]- 321.01624 167.8
[M+CH3COO]- 335.03189 191.9
[M+Na-2H]- 296.99271 151.7
[M]+ 276.01749 154.6
[M]- 276.01859 154.6
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

patents stripe