CID 129050703

(2s)-2-amino-7,7,7-trifluoroheptanoic acid

Structural Information

Molecular Formula
C7H12F3NO2
SMILES
C(CCC(F)(F)F)C[C@@H](C(=O)O)N
InChI
InChI=1S/C7H12F3NO2/c8-7(9,10)4-2-1-3-5(11)6(12)13/h5H,1-4,11H2,(H,12,13)/t5-/m0/s1
InChIKey
RDMRTEFVHPSCBQ-YFKPBYRVSA-N
Compound name
(2S)-2-amino-7,7,7-trifluoroheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

199.08202 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.08930 140.7
[M+Na]+ 222.07124 146.6
[M-H]- 198.07474 135.0
[M+NH4]+ 217.11584 158.5
[M+K]+ 238.04518 145.2
[M+H-H2O]+ 182.07928 133.5
[M+HCOO]- 244.08022 157.0
[M+CH3COO]- 258.09587 184.4
[M+Na-2H]- 220.05669 142.2
[M]+ 199.08147 135.1
[M]- 199.08257 135.1
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

patents stripe