CID 101784622

1239601-19-4

Structural Information

Molecular Formula
C18H19ClN4O
SMILES
CN1CCN(CC1)C2=NC3=C(C=CC(=C3O)Cl)NC4=CC=CC=C42
InChI
InChI=1S/C18H19ClN4O/c1-22-8-10-23(11-9-22)18-12-4-2-3-5-14(12)20-15-7-6-13(19)17(24)16(15)21-18/h2-7,20,24H,8-11H2,1H3
InChIKey
YUFIEOIPFQOEAY-UHFFFAOYSA-N
Compound name
3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-4-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

342.12473 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.132006 182.2
[M+Na]+ 365.113948 191.5
[M-H]- 341.117454 183.6
[M+NH4]+ 360.158553 191.7
[M+K]+ 381.087888 187.3
[M+H-H2O]+ 325.121990 171.0
[M+HCOO]- 387.122931 188.0
[M+CH3COO]- 401.138581 189.9
[M+Na-2H]- 363.099396 185.8
[M]+ 342.12418142 176.9
[M]- 342.12527858 176.9
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.