CID 30049302

(2s)-4-methyl-2-(3,3,3-trifluoropropanamido)pentanoic acid

Structural Information

Molecular Formula
C9H14F3NO3
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)CC(F)(F)F
InChI
InChI=1S/C9H14F3NO3/c1-5(2)3-6(8(15)16)13-7(14)4-9(10,11)12/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16)/t6-/m0/s1
InChIKey
BXNBAZJAKYKNIE-LURJTMIESA-N
Compound name
(2S)-4-methyl-2-(3,3,3-trifluoropropanoylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.09258 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.09986 150.6
[M+Na]+ 264.08180 155.6
[M-H]- 240.08530 145.3
[M+NH4]+ 259.12640 166.8
[M+K]+ 280.05574 155.0
[M+H-H2O]+ 224.08984 143.2
[M+HCOO]- 286.09078 165.4
[M+CH3COO]- 300.10643 193.3
[M+Na-2H]- 262.06725 149.9
[M]+ 241.09203 146.1
[M]- 241.09313 146.1
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.