CID 453359

133627-37-9

Structural Information

Molecular Formula
C16H16N2O
SMILES
CCN1C2=CC=CC=C2C(=O)N(C3=CC=CC=C31)C
InChI
InChI=1S/C16H16N2O/c1-3-18-13-9-5-4-8-12(13)16(19)17(2)14-10-6-7-11-15(14)18/h4-11H,3H2,1-2H3
InChIKey
IUMRYNUBZSCOQG-UHFFFAOYSA-N
Compound name
11-ethyl-5-methylbenzo[b][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

252.12627 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.13355 156.3
[M+Na]+ 275.11549 165.6
[M-H]- 251.11899 160.8
[M+NH4]+ 270.16009 172.6
[M+K]+ 291.08943 164.5
[M+H-H2O]+ 235.12353 149.1
[M+HCOO]- 297.12447 174.2
[M+CH3COO]- 311.14012 168.1
[M+Na-2H]- 273.10094 162.9
[M]+ 252.12572 155.1
[M]- 252.12682 155.1
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.