CID 3044506

57435-93-5

Structural Information

Molecular Formula
C17H19N3O
SMILES
CCCN1C=C2C(=C1C)C(=NCC(=O)N2)C3=CC=CC=C3
InChI
InChI=1S/C17H19N3O/c1-3-9-20-11-14-16(12(20)2)17(18-10-15(21)19-14)13-7-5-4-6-8-13/h4-8,11H,3,9-10H2,1-2H3,(H,19,21)
InChIKey
XFVJGZGXAZOVRR-UHFFFAOYSA-N
Compound name
6-methyl-5-phenyl-7-propyl-1,3-dihydropyrrolo[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

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.16008 167.2
[M+Na]+ 304.14202 175.3
[M-H]- 280.14552 171.3
[M+NH4]+ 299.18662 180.8
[M+K]+ 320.11596 173.1
[M+H-H2O]+ 264.15006 157.9
[M+HCOO]- 326.15100 184.2
[M+CH3COO]- 340.16665 177.5
[M+Na-2H]- 302.12747 169.1
[M]+ 281.15225 164.4
[M]- 281.15335 164.4
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.