CID 342970

3-amino-4,4,4-trifluorobutyric acid

Structural Information

Molecular Formula
C4H6F3NO2
SMILES
C(C(C(F)(F)F)N)C(=O)O
InChI
InChI=1S/C4H6F3NO2/c5-4(6,7)2(8)1-3(9)10/h2H,1,8H2,(H,9,10)
InChIKey
XRXQOEWWPPJVII-UHFFFAOYSA-N
Compound name
3-amino-4,4,4-trifluorobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

545
Patents

157.03506 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.04234 126.6
[M+Na]+ 180.02428 133.8
[M-H]- 156.02778 121.4
[M+NH4]+ 175.06888 146.1
[M+K]+ 195.99822 133.1
[M+H-H2O]+ 140.03232 120.0
[M+HCOO]- 202.03326 143.9
[M+CH3COO]- 216.04891 175.3
[M+Na-2H]- 178.00973 129.7
[M]+ 157.03451 119.8
[M]- 157.03561 119.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe