CID 3087165

113524-26-8

Structural Information

Molecular Formula
C17H25N5O
SMILES
CC1=NC2=C(N=CC=C2)N(C(=O)C1)CCCN3CCN(CC3)C
InChI
InChI=1S/C17H25N5O/c1-14-13-16(23)22(17-15(19-14)5-3-6-18-17)8-4-7-21-11-9-20(2)10-12-21/h3,5-6H,4,7-13H2,1-2H3
InChIKey
SQTHUAITVREGCH-UHFFFAOYSA-N
Compound name
2-methyl-5-[3-(4-methylpiperazin-1-yl)propyl]-3H-pyrido[2,3-b][1,4]diazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.2059 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.21318 179.4
[M+Na]+ 338.19512 185.4
[M-H]- 314.19862 180.5
[M+NH4]+ 333.23972 187.5
[M+K]+ 354.16906 183.8
[M+H-H2O]+ 298.20316 166.1
[M+HCOO]- 360.20410 190.1
[M+CH3COO]- 374.21975 186.8
[M+Na-2H]- 336.18057 181.3
[M]+ 315.20535 174.4
[M]- 315.20645 174.4
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.