CID 91936927

5-fluoro-ab-pinaca

Structural Information

Molecular Formula
C18H25FN4O2
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CCCCCF
InChI
InChI=1S/C18H25FN4O2/c1-12(2)15(17(20)24)21-18(25)16-13-8-4-5-9-14(13)23(22-16)11-7-3-6-10-19/h4-5,8-9,12,15H,3,6-7,10-11H2,1-2H3,(H2,20,24)(H,21,25)/t15-/m0/s1
InChIKey
WCBYXIBEPFZUBG-HNNXBMFYSA-N
Compound name
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(5-fluoropentyl)indazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

9
References

27
Patents

348.19617 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.20345 182.1
[M+Na]+ 371.18539 189.0
[M+NH4]+ 366.22999 185.9
[M+K]+ 387.15933 186.8
[M-H]- 347.18889 180.3
[M+Na-2H]- 369.17084 183.3
[M]+ 348.19562 181.9
[M]- 348.19672 181.9
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