CID 454727

136817-66-8

Structural Information

Molecular Formula
C22H25N5O2
SMILES
CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=C(C=C4)C=O
InChI
InChI=1S/C22H25N5O2/c1-15(2)24-18-4-3-7-23-21(18)26-8-10-27(11-9-26)22(29)20-13-17-6-5-16(14-28)12-19(17)25-20/h3-7,12-15,24-25H,8-11H2,1-2H3
InChIKey
UZTKGCXQSQAXHT-UHFFFAOYSA-N
Compound name
2-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazine-1-carbonyl]-1H-indole-6-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

347
Patents

391.20084 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.20812 195.3
[M+Na]+ 414.19006 200.7
[M-H]- 390.19356 199.2
[M+NH4]+ 409.23466 202.3
[M+K]+ 430.16400 193.7
[M+H-H2O]+ 374.19810 183.6
[M+HCOO]- 436.19904 208.7
[M+CH3COO]- 450.21469 202.3
[M+Na-2H]- 412.17551 195.0
[M]+ 391.20029 192.4
[M]- 391.20139 192.4
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