CID 454726

147920-12-5

Structural Information

Molecular Formula
C22H24N6O
SMILES
CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=C(C=C4)C#N
InChI
InChI=1S/C22H24N6O/c1-15(2)25-18-4-3-7-24-21(18)27-8-10-28(11-9-27)22(29)20-13-17-6-5-16(14-23)12-19(17)26-20/h3-7,12-13,15,25-26H,8-11H2,1-2H3
InChIKey
UPIYXGWFALWDAQ-UHFFFAOYSA-N
Compound name
2-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazine-1-carbonyl]-1H-indole-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

338
Patents

388.20117 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.20845 194.7
[M+Na]+ 411.19039 201.7
[M-H]- 387.19389 195.4
[M+NH4]+ 406.23499 200.1
[M+K]+ 427.16433 192.3
[M+H-H2O]+ 371.19843 176.0
[M+HCOO]- 433.19937 204.0
[M+CH3COO]- 447.21502 199.6
[M+Na-2H]- 409.17584 193.5
[M]+ 388.20062 185.4
[M]- 388.20172 185.4
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