CID 93964353

1047631-90-2

Structural Information

Molecular Formula
C5H6F3NO2
SMILES
C1[C@H]([C@]1(C(=O)O)N)C(F)(F)F
InChI
InChI=1S/C5H6F3NO2/c6-5(7,8)2-1-4(2,9)3(10)11/h2H,1,9H2,(H,10,11)/t2-,4-/m1/s1
InChIKey
XYADPSWBCYPNKY-VVJJHMBFSA-N
Compound name
(1R,2R)-1-amino-2-(trifluoromethyl)cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

169.03506 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.04234 123.2
[M+Na]+ 192.02428 133.5
[M-H]- 168.02778 123.0
[M+NH4]+ 187.06888 139.6
[M+K]+ 207.99822 131.2
[M+H-H2O]+ 152.03232 117.3
[M+HCOO]- 214.03326 141.3
[M+CH3COO]- 228.04891 180.1
[M+Na-2H]- 190.00973 128.9
[M]+ 169.03451 120.2
[M]- 169.03561 120.2
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.