CID 3066451

110406-37-6

Structural Information

Molecular Formula
C25H28ClN3O
SMILES
C1CC(CCN(C1)CC2CC2)N3C(=O)C4=CC=CC=C4C(=N3)CC5=CC=C(C=C5)Cl
InChI
InChI=1S/C25H28ClN3O/c26-20-11-9-18(10-12-20)16-24-22-5-1-2-6-23(22)25(30)29(27-24)21-4-3-14-28(15-13-21)17-19-7-8-19/h1-2,5-6,9-12,19,21H,3-4,7-8,13-17H2
InChIKey
MKGLWXSTELRZSZ-UHFFFAOYSA-N
Compound name
4-[(4-chlorophenyl)methyl]-2-[1-(cyclopropylmethyl)azepan-4-yl]phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.19208 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.199356 204.8
[M+Na]+ 444.181298 212.5
[M-H]- 420.184804 213.1
[M+NH4]+ 439.225903 207.5
[M+K]+ 460.155238 208.1
[M+H-H2O]+ 404.189340 192.3
[M+HCOO]- 466.190281 214.5
[M+CH3COO]- 480.205931 211.2
[M+Na-2H]- 442.166746 204.3
[M]+ 421.19153142 202.8
[M]- 421.19262858 202.8
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.