CID 3074838

164071-36-7

Structural Information

Molecular Formula
C27H35ClN6O2
SMILES
CC1=CC2=C(C(=N1)N3CCCCC3)C(=O)N(N(C2=O)CCCN4CCN(CC4)C5=CC=CC=C5Cl)C
InChI
InChI=1S/C27H35ClN6O2/c1-20-19-21-24(25(29-20)33-12-6-3-7-13-33)27(36)30(2)34(26(21)35)14-8-11-31-15-17-32(18-16-31)23-10-5-4-9-22(23)28/h4-5,9-10,19H,3,6-8,11-18H2,1-2H3
InChIKey
GMTSRNDNMAKSNW-UHFFFAOYSA-N
Compound name
2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3,7-dimethyl-5-piperidin-1-ylpyrido[3,4-d]pyridazine-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.251 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.25828 233.5
[M+Na]+ 533.24022 239.6
[M-H]- 509.24372 236.8
[M+NH4]+ 528.28482 232.4
[M+K]+ 549.21416 229.3
[M+H-H2O]+ 493.24826 216.4
[M+HCOO]- 555.24920 233.7
[M+CH3COO]- 569.26485 236.3
[M+Na-2H]- 531.22567 229.0
[M]+ 510.25045 230.5
[M]- 510.25155 230.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.