CID 49767498

2-chloro-11-ethyl-8-(hydroxymethyl)-5h-dipyrido[[?],[?]][1,4]diazepin-6-one

Structural Information

Molecular Formula
C14H13ClN4O2
SMILES
CCN1C2=C(C=CC(=N2)Cl)NC(=O)C3=C1N=CC(=C3)CO
InChI
InChI=1S/C14H13ClN4O2/c1-2-19-12-9(5-8(7-20)6-16-12)14(21)17-10-3-4-11(15)18-13(10)19/h3-6,20H,2,7H2,1H3,(H,17,21)
InChIKey
SZKDIKJNTVNJTO-UHFFFAOYSA-N
Compound name
5-chloro-2-ethyl-13-(hydroxymethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.0727 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.07998 167.5
[M+Na]+ 327.06192 179.1
[M-H]- 303.06542 167.0
[M+NH4]+ 322.10652 179.0
[M+K]+ 343.03586 176.4
[M+H-H2O]+ 287.06996 158.0
[M+HCOO]- 349.07090 176.5
[M+CH3COO]- 363.08655 177.2
[M+Na-2H]- 325.04737 173.2
[M]+ 304.07215 166.8
[M]- 304.07325 166.8
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.