CID 424025

Nsc160468

Structural Information

Molecular Formula
C20H23ClN4O
SMILES
CCN(CC)CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=N3
InChI
InChI=1S/C20H23ClN4O/c1-3-24(4-2)11-12-25-18-9-8-15(21)13-16(18)20(23-14-19(25)26)17-7-5-6-10-22-17/h5-10,13H,3-4,11-12,14H2,1-2H3
InChIKey
CCTVZTYWZYFTIB-UHFFFAOYSA-N
Compound name
7-chloro-1-[2-(diethylamino)ethyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.15604 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.16332 188.0
[M+Na]+ 393.14526 196.2
[M-H]- 369.14876 193.4
[M+NH4]+ 388.18986 198.2
[M+K]+ 409.11920 194.7
[M+H-H2O]+ 353.15330 176.5
[M+HCOO]- 415.15424 201.8
[M+CH3COO]- 429.16989 197.2
[M+Na-2H]- 391.13071 191.3
[M]+ 370.15549 189.7
[M]- 370.15659 189.7
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.