CID 72346

136816-76-7

Structural Information

Molecular Formula
C21H25N5O
SMILES
CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=CC=CC=C4N3
InChI
InChI=1S/C21H25N5O/c1-15(2)23-18-8-5-9-22-20(18)25-10-12-26(13-11-25)21(27)19-14-16-6-3-4-7-17(16)24-19/h3-9,14-15,23-24H,10-13H2,1-2H3
InChIKey
ASOMNDIOOKDVDC-UHFFFAOYSA-N
Compound name
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

10
References

2284
Patents

363.2059 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.21318 188.0
[M+Na]+ 386.19512 193.0
[M-H]- 362.19862 191.7
[M+NH4]+ 381.23972 196.1
[M+K]+ 402.16906 186.0
[M+H-H2O]+ 346.20316 176.3
[M+HCOO]- 408.20410 201.4
[M+CH3COO]- 422.21975 195.3
[M+Na-2H]- 384.18057 188.9
[M]+ 363.20535 183.8
[M]- 363.20645 183.8
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