CID 3044504

57435-91-3

Structural Information

Molecular Formula

C₁₅H₁₅N₃O₂

SMILES

CC1=C2C(=CN1)NC(=O)CN=C2C3=CC=C(C=C3)OC

InChI

InChI=1S/C15H15N3O2/c1-9-14-12(7-16-9)18-13(19)8-17-15(14)10-3-5-11(20-2)6-4-10/h3-7,16H,8H2,1-2H3,(H,18,19)

InChIKey

PGIFRZNPKQWGCQ-UHFFFAOYSA-N

Compound name

5-(4-methoxyphenyl)-6-methyl-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: 269.11642 Da
Monoisotopic Mass: 1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	270.123696	162.3
[M+Na]+	292.105638	170.7
[M-H]-	268.109144	165.5
[M+NH4]+	287.150243	175.6
[M+K]+	308.079578	168.9
[M+H-H2O]+	252.113680	153.5
[M+HCOO]-	314.114621	178.7
[M+CH3COO]-	328.130271	172.7
[M+Na-2H]-	290.091086	164.9
[M]+	269.11587142	158.6
[M]-	269.11696858	158.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.