CID 3044510

Brn 0622124

Structural Information

Molecular Formula
C17H19N3O
SMILES
CCN1C(=O)CN=C(C2=C(N(C=C21)C)C)C3=CC=CC=C3
InChI
InChI=1S/C17H19N3O/c1-4-20-14-11-19(3)12(2)16(14)17(18-10-15(20)21)13-8-6-5-7-9-13/h5-9,11H,4,10H2,1-3H3
InChIKey
BHGLBAQCMWVZQC-UHFFFAOYSA-N
Compound name
1-ethyl-6,7-dimethyl-5-phenyl-3H-pyrrolo[3,4-e][1,4]diazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.1528 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.16008 167.6
[M+Na]+ 304.14202 180.2
[M+NH4]+ 299.18662 174.4
[M+K]+ 320.11596 175.8
[M-H]- 280.14552 170.1
[M+Na-2H]- 302.12747 173.4
[M]+ 281.15225 170.2
[M]- 281.15335 170.2
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.