CID 135508766

Vufb-12348

Structural Information

Molecular Formula
C18H19ClN4O
SMILES
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=C2C=C(C=C4)O
InChI
InChI=1S/C18H19ClN4O/c1-22-6-8-23(9-7-22)18-14-11-13(24)3-5-15(14)20-16-4-2-12(19)10-17(16)21-18/h2-5,10-11,20,24H,6-9H2,1H3
InChIKey
NFOGTSIHQSZOIA-UHFFFAOYSA-N
Compound name
3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-8-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

62
Patents

342.12473 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.13201 181.4
[M+Na]+ 365.11395 195.3
[M+NH4]+ 360.15855 188.4
[M+K]+ 381.08789 188.2
[M-H]- 341.11745 184.1
[M+Na-2H]- 363.09940 186.8
[M]+ 342.12418 184.5
[M]- 342.12528 184.5
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

patents stripe