CID 3044570

57517-34-7

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]+ 268.14446 163.7
[M+Na]+ 290.12640 171.8
[M-H]- 266.12990 166.7
[M+NH4]+ 285.17100 177.2
[M+K]+ 306.10034 169.1
[M+H-H2O]+ 250.13444 154.9
[M+HCOO]- 312.13538 179.6
[M+CH3COO]- 326.15103 173.8
[M+Na-2H]- 288.11185 165.7
[M]+ 267.13663 158.9
[M]- 267.13773 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.