CID 453218

U-88352

Structural Information

Molecular Formula
C21H24FN5O
SMILES
CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)F
InChI
InChI=1S/C21H24FN5O/c1-14(2)24-18-4-3-7-23-20(18)26-8-10-27(11-9-26)21(28)19-13-15-12-16(22)5-6-17(15)25-19/h3-7,12-14,24-25H,8-11H2,1-2H3
InChIKey
WQYFCZSJEWGCBA-UHFFFAOYSA-N
Compound name
(5-fluoro-1H-indol-2-yl)-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

381.1965 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.20378 191.9
[M+Na]+ 404.18572 197.9
[M-H]- 380.18922 194.6
[M+NH4]+ 399.23032 199.5
[M+K]+ 420.15966 190.3
[M+H-H2O]+ 364.19376 179.4
[M+HCOO]- 426.19470 204.2
[M+CH3COO]- 440.21035 198.9
[M+Na-2H]- 402.17117 191.3
[M]+ 381.19595 187.1
[M]- 381.19705 187.1
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