CID 165641579

2770895-28-6

Structural Information

Molecular Formula
C16H18F3NO4
SMILES
CC(C)(C)OC(=O)N1C[C@@H]([C@H]1C(=O)O)C2=CC(=CC=C2)C(F)(F)F
InChI
InChI=1S/C16H18F3NO4/c1-15(2,3)24-14(23)20-8-11(12(20)13(21)22)9-5-4-6-10(7-9)16(17,18)19/h4-7,11-12H,8H2,1-3H3,(H,21,22)/t11-,12+/m1/s1
InChIKey
BANSAJWKYFERFY-NEPJUHHUSA-N
Compound name
(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-(trifluoromethyl)phenyl]azetidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.1188 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.12608 179.4
[M+Na]+ 368.10802 184.9
[M-H]- 344.11152 179.5
[M+NH4]+ 363.15262 184.5
[M+K]+ 384.08196 185.5
[M+H-H2O]+ 328.11606 164.9
[M+HCOO]- 390.11700 189.8
[M+CH3COO]- 404.13265 211.3
[M+Na-2H]- 366.09347 178.4
[M]+ 345.11825 185.3
[M]- 345.11935 185.3
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.