CID 3048716

Brn 0721192

Structural Information

Molecular Formula
C20H20ClN5O2
SMILES
CN1CCN(CC1)C(=O)C2=NNC3=C(C=C(C=C3)Cl)C(=O)N2C4=CC=CC=C4
InChI
InChI=1S/C20H20ClN5O2/c1-24-9-11-25(12-10-24)20(28)18-23-22-17-8-7-14(21)13-16(17)19(27)26(18)15-5-3-2-4-6-15/h2-8,13,22H,9-12H2,1H3
InChIKey
VUPICPGYLCUJPG-UHFFFAOYSA-N
Compound name
7-chloro-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

397.13055 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.13783 195.8
[M+Na]+ 420.11977 203.5
[M-H]- 396.12327 198.8
[M+NH4]+ 415.16437 200.6
[M+K]+ 436.09371 200.0
[M+H-H2O]+ 380.12781 181.6
[M+HCOO]- 442.12875 200.5
[M+CH3COO]- 456.14440 202.0
[M+Na-2H]- 418.10522 196.2
[M]+ 397.13000 190.0
[M]- 397.13110 190.0
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.