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]+ 402.113446 183.6
[M+Na]+ 424.095388 189.9
[M-H]- 400.098894 178.2
[M+NH4]+ 419.139993 193.7
[M+K]+ 440.069328 187.4
[M+H-H2O]+ 384.103430 173.1
[M+HCOO]- 446.104371 192.5
[M+CH3COO]- 460.120021 220.7
[M+Na-2H]- 422.080836 183.0
[M]+ 401.10562142 177.0
[M]- 401.10671858 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.