CID 121604465

1986906-52-8

Structural Information

Molecular Formula
C13H18F3NO4
SMILES
CC(C)(C)OC(=O)N[C@H](C(=O)O)C12CC(C1)(C2)C(F)(F)F
InChI
InChI=1S/C13H18F3NO4/c1-10(2,3)21-9(20)17-7(8(18)19)11-4-12(5-11,6-11)13(14,15)16/h7H,4-6H2,1-3H3,(H,17,20)(H,18,19)/t7-,11?,12?/m1/s1
InChIKey
JMKZOZYBIOGWBH-JOYHGCSISA-N
Compound name
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.1188 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.12608 204.6
[M+Na]+ 332.10802 204.5
[M-H]- 308.11152 202.5
[M+NH4]+ 327.15262 204.8
[M+K]+ 348.08196 210.9
[M+H-H2O]+ 292.11606 188.8
[M+HCOO]- 354.11700 208.5
[M+CH3COO]- 368.13265 225.4
[M+Na-2H]- 330.09347 204.6
[M]+ 309.11825 225.5
[M]- 309.11935 225.5
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

No patent data available for this compound.