CID 155543744

Chembl4525779

Structural Information

Molecular Formula
C19H18ClN5
SMILES
CN1CCN(CC1C#N)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42
InChI
InChI=1S/C19H18ClN5/c1-24-8-9-25(12-14(24)11-21)19-15-4-2-3-5-16(15)22-17-7-6-13(20)10-18(17)23-19/h2-7,10,14,22H,8-9,12H2,1H3
InChIKey
TWMYRETUXQDSJQ-UHFFFAOYSA-N
Compound name
4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.12506 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.13234 188.5
[M+Na]+ 374.11428 201.8
[M+NH4]+ 369.15888 192.5
[M+K]+ 390.08822 191.1
[M-H]- 350.11778 184.9
[M+Na-2H]- 372.09973 191.3
[M]+ 351.12451 189.0
[M]- 351.12561 189.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.