CID 3044570

Brn 0618043

Structural Information

Molecular Formula
C16H17N3O
SMILES
CCC1=C2C(=C(N1)C)C(=NCC(=O)N2)C3=CC=CC=C3
InChI
InChI=1S/C16H17N3O/c1-3-12-16-14(10(2)18-12)15(17-9-13(20)19-16)11-7-5-4-6-8-11/h4-8,18H,3,9H2,1-2H3,(H,19,20)
InChIKey
DUZPRDDPAAIXPI-UHFFFAOYSA-N
Compound name
8-ethyl-6-methyl-5-phenyl-3,7-dihydro-1H-pyrrolo[3,4-e][1,4]diazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.13718 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.144456 163.7
[M+Na]+ 290.126398 171.8
[M-H]- 266.129904 166.7
[M+NH4]+ 285.171003 177.2
[M+K]+ 306.100338 169.1
[M+H-H2O]+ 250.134440 154.9
[M+HCOO]- 312.135381 179.6
[M+CH3COO]- 326.151031 173.8
[M+Na-2H]- 288.111846 165.7
[M]+ 267.13663142 158.9
[M]- 267.13772858 158.9
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.