CID 3066455

110406-40-1

Structural Information

Molecular Formula
C25H31ClN4O
SMILES
CN(C)CCN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C25H31ClN4O/c1-28(2)16-17-29-14-5-6-21(13-15-29)30-25(31)23-8-4-3-7-22(23)24(27-30)18-19-9-11-20(26)12-10-19/h3-4,7-12,21H,5-6,13-18H2,1-2H3
InChIKey
WQYWLIZQUFWZNO-UHFFFAOYSA-N
Compound name
4-[(4-chlorophenyl)methyl]-2-[1-[2-(dimethylamino)ethyl]azepan-4-yl]phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.21863 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.22591 209.5
[M+Na]+ 461.20785 215.7
[M-H]- 437.21135 216.8
[M+NH4]+ 456.25245 216.5
[M+K]+ 477.18179 213.0
[M+H-H2O]+ 421.21589 196.3
[M+HCOO]- 483.21683 219.9
[M+CH3COO]- 497.23248 216.4
[M+Na-2H]- 459.19330 209.6
[M]+ 438.21808 207.9
[M]- 438.21918 207.9
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.