CID 66875002

1189583-13-8

Structural Information

Molecular Formula
C9H9F3N2O3
SMILES
C1COCC2=C1N(N=C2C(F)(F)F)CC(=O)O
InChI
InChI=1S/C9H9F3N2O3/c10-9(11,12)8-5-4-17-2-1-6(5)14(13-8)3-7(15)16/h1-4H2,(H,15,16)
InChIKey
OIAIWNVEXBQNRE-UHFFFAOYSA-N
Compound name
2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

250.05653 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.06381 149.4
[M+Na]+ 273.04575 158.1
[M-H]- 249.04925 146.7
[M+NH4]+ 268.09035 164.8
[M+K]+ 289.01969 156.3
[M+H-H2O]+ 233.05379 140.8
[M+HCOO]- 295.05473 161.7
[M+CH3COO]- 309.07038 188.7
[M+Na-2H]- 271.03120 153.1
[M]+ 250.05598 145.6
[M]- 250.05708 145.6
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