CID 3048711

Brn 0717306

Structural Information

Molecular Formula
C20H21N5O2
SMILES
CN1CCN(CC1)C(=O)C2=NNC3=CC=CC=C3C(=O)N2C4=CC=CC=C4
InChI
InChI=1S/C20H21N5O2/c1-23-11-13-24(14-12-23)20(27)18-22-21-17-10-6-5-9-16(17)19(26)25(18)15-7-3-2-4-8-15/h2-10,21H,11-14H2,1H3
InChIKey
VXZKOUJTIONVGD-UHFFFAOYSA-N
Compound name
3-(4-methylpiperazine-1-carbonyl)-4-phenyl-1H-1,2,4-benzotriazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.16953 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.176806 191.4
[M+Na]+ 386.158748 197.0
[M-H]- 362.162254 194.5
[M+NH4]+ 381.203353 196.2
[M+K]+ 402.132688 194.2
[M+H-H2O]+ 346.166790 177.7
[M+HCOO]- 408.167731 200.3
[M+CH3COO]- 422.183381 197.6
[M+Na-2H]- 384.144196 192.8
[M]+ 363.16898142 183.3
[M]- 363.17007858 183.3
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.