CID 9794014

Cpp-115 free base

Structural Information

Molecular Formula
C7H9F2NO2
SMILES
C1[C@H](CC(=C(F)F)[C@H]1N)C(=O)O
InChI
InChI=1S/C7H9F2NO2/c8-6(9)4-1-3(7(11)12)2-5(4)10/h3,5H,1-2,10H2,(H,11,12)/t3-,5-/m0/s1
InChIKey
CBSRETZPFOBWNG-UCORVYFPSA-N
Compound name
(1S,3S)-3-amino-4-(difluoromethylidene)cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

182
Patents

177.06013 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.06741 134.7
[M+Na]+ 200.04935 141.4
[M-H]- 176.05285 133.8
[M+NH4]+ 195.09395 155.2
[M+K]+ 216.02329 139.2
[M+H-H2O]+ 160.05739 128.2
[M+HCOO]- 222.05833 153.2
[M+CH3COO]- 236.07398 178.9
[M+Na-2H]- 198.03480 133.5
[M]+ 177.05958 126.4
[M]- 177.06068 126.4
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