CID 648619

695191-63-0

Structural Information

Molecular Formula
C11H13F3N2O2
SMILES
C1CCC2=C(CC1)N(N=C2C(F)(F)F)CC(=O)O
InChI
InChI=1S/C11H13F3N2O2/c12-11(13,14)10-7-4-2-1-3-5-8(7)16(15-10)6-9(17)18/h1-6H2,(H,17,18)
InChIKey
DFMVUFNGENZIPQ-UHFFFAOYSA-N
Compound name
2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

13
Patents

262.09293 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.10021 146.5
[M+Na]+ 285.08215 152.9
[M-H]- 261.08565 144.7
[M+NH4]+ 280.12675 161.7
[M+K]+ 301.05609 153.5
[M+H-H2O]+ 245.09019 137.6
[M+HCOO]- 307.09113 158.9
[M+CH3COO]- 321.10678 193.6
[M+Na-2H]- 283.06760 148.8
[M]+ 262.09238 138.6
[M]- 262.09348 138.6
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