CID 3048735

Brn 0701782

Structural Information

Molecular Formula
C15H19N5O2
SMILES
CN1CCN(CC1)C(=O)C2=NNC3=CC=CC=C3C(=O)N2C
InChI
InChI=1S/C15H19N5O2/c1-18-7-9-20(10-8-18)15(22)13-17-16-12-6-4-3-5-11(12)14(21)19(13)2/h3-6,16H,7-10H2,1-2H3
InChIKey
XDPAHOIYXOILTE-UHFFFAOYSA-N
Compound name
4-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-1,2,4-benzotriazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.15387 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.16115 173.3
[M+Na]+ 324.14309 179.7
[M-H]- 300.14659 173.8
[M+NH4]+ 319.18769 181.2
[M+K]+ 340.11703 178.7
[M+H-H2O]+ 284.15113 161.0
[M+HCOO]- 346.15207 182.8
[M+CH3COO]- 360.16772 180.8
[M+Na-2H]- 322.12854 175.0
[M]+ 301.15332 166.2
[M]- 301.15442 166.2
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.