CID 26599218

1098184-03-2

Structural Information

Molecular Formula
C10H13F6NO4
SMILES
CC(C)(C)OC(=O)N[C@@H](C(C(F)(F)F)C(F)(F)F)C(=O)O
InChI
InChI=1S/C10H13F6NO4/c1-8(2,3)21-7(20)17-4(6(18)19)5(9(11,12)13)10(14,15)16/h4-5H,1-3H3,(H,17,20)(H,18,19)/t4-/m0/s1
InChIKey
ADHFSDGXBRYNQG-BYPYZUCNSA-N
Compound name
(2S)-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

325.0749 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.08218 161.6
[M+Na]+ 348.06412 167.3
[M-H]- 324.06762 152.9
[M+NH4]+ 343.10872 174.4
[M+K]+ 364.03806 167.0
[M+H-H2O]+ 308.07216 152.7
[M+HCOO]- 370.07310 170.2
[M+CH3COO]- 384.08875 205.8
[M+Na-2H]- 346.04957 161.5
[M]+ 325.07435 153.5
[M]- 325.07545 153.5
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

patents stripe