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]+ 364.17681 191.4
[M+Na]+ 386.15875 197.0
[M-H]- 362.16225 194.5
[M+NH4]+ 381.20335 196.2
[M+K]+ 402.13269 194.2
[M+H-H2O]+ 346.16679 177.7
[M+HCOO]- 408.16773 200.3
[M+CH3COO]- 422.18338 197.6
[M+Na-2H]- 384.14420 192.8
[M]+ 363.16898 183.3
[M]- 363.17008 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.