CID 73777063

1599477-75-4

Structural Information

Molecular Formula
C19H23ClF3NO3
SMILES
C1CC2(CCC1CC(=O)O)CCN(CC2)C3=C(C=CC(=C3)OC(F)(F)F)Cl
InChI
InChI=1S/C19H23ClF3NO3/c20-15-2-1-14(27-19(21,22)23)12-16(15)24-9-7-18(8-10-24)5-3-13(4-6-18)11-17(25)26/h1-2,12-13H,3-11H2,(H,25,26)
InChIKey
WUJVPELCYCESAP-UHFFFAOYSA-N
Compound name
2-[3-[2-chloro-5-(trifluoromethoxy)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

8
Patents

405.13187 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.13915 192.0
[M+Na]+ 428.12109 196.8
[M-H]- 404.12459 192.5
[M+NH4]+ 423.16569 203.4
[M+K]+ 444.09503 190.7
[M+H-H2O]+ 388.12913 181.5
[M+HCOO]- 450.13007 195.0
[M+CH3COO]- 464.14572 216.2
[M+Na-2H]- 426.10654 190.7
[M]+ 405.13132 184.0
[M]- 405.13242 184.0
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