CID 124203218

2120095-23-8

Structural Information

Molecular Formula
C16H17F6NO4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC(=C(C=C1)C(F)(F)F)C(F)(F)F)C(=O)O
InChI
InChI=1S/C16H17F6NO4/c1-14(2,3)27-13(26)23-11(12(24)25)7-8-4-5-9(15(17,18)19)10(6-8)16(20,21)22/h4-6,11H,7H2,1-3H3,(H,23,26)(H,24,25)/t11-/m0/s1
InChIKey
LLRXWQAYIGATCH-NSHDSACASA-N
Compound name
(2S)-3-[3,4-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.10617 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.11345 183.6
[M+Na]+ 424.09539 189.9
[M-H]- 400.09889 178.2
[M+NH4]+ 419.13999 193.7
[M+K]+ 440.06933 187.4
[M+H-H2O]+ 384.10343 173.1
[M+HCOO]- 446.10437 192.5
[M+CH3COO]- 460.12002 220.7
[M+Na-2H]- 422.08084 183.0
[M]+ 401.10562 177.0
[M]- 401.10672 177.0
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.