CID 135511131

2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3,5-dihydropyrimido[5,4-b]indol-4-one

Structural Information

Molecular Formula
C21H20ClN5O
SMILES
C1CN(CCN1CC2=NC3=C(C(=O)N2)NC4=CC=CC=C43)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C21H20ClN5O/c22-14-5-7-15(8-6-14)27-11-9-26(10-12-27)13-18-24-19-16-3-1-2-4-17(16)23-20(19)21(28)25-18/h1-8,23H,9-13H2,(H,24,25,28)
InChIKey
AGMBREFUWGHUDZ-UHFFFAOYSA-N
Compound name
2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3,5-dihydropyrimido[5,4-b]indol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.13565 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.14293 194.2
[M+Na]+ 416.12487 203.8
[M-H]- 392.12837 196.3
[M+NH4]+ 411.16947 201.3
[M+K]+ 432.09881 192.9
[M+H-H2O]+ 376.13291 181.6
[M+HCOO]- 438.13385 200.2
[M+CH3COO]- 452.14950 201.1
[M+Na-2H]- 414.11032 196.0
[M]+ 393.13510 192.0
[M]- 393.13620 192.0
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

No patent data available for this compound.