CID 453254

132686-94-3

Structural Information

Molecular Formula
C16H17N3O
SMILES
CCN1C2=CC=CC=C2N(C(=O)C3=C1N=CC=C3)CC
InChI
InChI=1S/C16H17N3O/c1-3-18-13-9-5-6-10-14(13)19(4-2)16(20)12-8-7-11-17-15(12)18/h5-11H,3-4H2,1-2H3
InChIKey
TUQHQPVULWJHQZ-UHFFFAOYSA-N
Compound name
6,11-diethylpyrido[3,2-c][1,5]benzodiazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

267.13718 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.14446 161.8
[M+Na]+ 290.12640 171.2
[M-H]- 266.12990 164.9
[M+NH4]+ 285.17100 176.2
[M+K]+ 306.10034 169.8
[M+H-H2O]+ 250.13444 153.0
[M+HCOO]- 312.13538 178.3
[M+CH3COO]- 326.15103 172.7
[M+Na-2H]- 288.11185 168.2
[M]+ 267.13663 161.0
[M]- 267.13773 161.0
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