CID 447012

6,11-dihydro-11-ethyl-6-methyl-9-nitro-5h-pyrido[2,3-b][1,5]benzodiazepin-5-one

Structural Information

Molecular Formula
C15H14N4O3
SMILES
CCN1C2=C(C=CC(=C2)[N+](=O)[O-])N(C(=O)C3=C1N=CC=C3)C
InChI
InChI=1S/C15H14N4O3/c1-3-18-13-9-10(19(21)22)6-7-12(13)17(2)15(20)11-5-4-8-16-14(11)18/h4-9H,3H2,1-2H3
InChIKey
YCFJZPGDTZVVSM-UHFFFAOYSA-N
Compound name
11-ethyl-6-methyl-9-nitropyrido[3,2-c][1,5]benzodiazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

298.1066 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.11388 168.4
[M+Na]+ 321.09582 177.0
[M-H]- 297.09932 172.1
[M+NH4]+ 316.14042 180.7
[M+K]+ 337.06976 173.3
[M+H-H2O]+ 281.10386 163.6
[M+HCOO]- 343.10480 186.1
[M+CH3COO]- 357.12045 202.1
[M+Na-2H]- 319.08127 176.4
[M]+ 298.10605 166.3
[M]- 298.10715 166.3
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