CID 155543745

Chembl4525780

Structural Information

Molecular Formula
C19H18ClN5
SMILES
CN1CCN(C(C1)C#N)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42
InChI
InChI=1S/C19H18ClN5/c1-24-8-9-25(14(11-21)12-24)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
JGAPYVUGNXETIN-UHFFFAOYSA-N
Compound name
1-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-4-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 182.1
[M+Na]+ 374.11428 193.2
[M-H]- 350.11778 182.4
[M+NH4]+ 369.15888 190.3
[M+K]+ 390.08822 186.0
[M+H-H2O]+ 334.12232 164.4
[M+HCOO]- 396.12326 186.3
[M+CH3COO]- 410.13891 188.4
[M+Na-2H]- 372.09973 184.9
[M]+ 351.12451 172.6
[M]- 351.12561 172.6
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.