CID 125482193

Stg-001

Structural Information

Molecular Formula
C14H10F6N2O2
SMILES
C1=CN(N=C1C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)CCC(=O)O
InChI
InChI=1S/C14H10F6N2O2/c15-13(16,17)9-5-8(6-10(7-9)14(18,19)20)11-1-3-22(21-11)4-2-12(23)24/h1,3,5-7H,2,4H2,(H,23,24)
InChIKey
WSFKMLQSYRCAQE-UHFFFAOYSA-N
Compound name
3-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

37
Patents

352.06464 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.07192 172.3
[M+Na]+ 375.05386 182.2
[M-H]- 351.05736 168.3
[M+NH4]+ 370.09846 183.8
[M+K]+ 391.02780 176.7
[M+H-H2O]+ 335.06190 160.0
[M+HCOO]- 397.06284 183.2
[M+CH3COO]- 411.07849 208.3
[M+Na-2H]- 373.03931 172.5
[M]+ 352.06409 165.8
[M]- 352.06519 165.8
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