CID 198359

57435-84-4

Structural Information

Molecular Formula

C₁₄H₁₃N₃O

SMILES

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

InChI

InChI=1S/C14H13N3O/c1-9-13-11(7-15-9)17-12(18)8-16-14(13)10-5-3-2-4-6-10/h2-7,15H,8H2,1H3,(H,17,18)

InChIKey

USVSPFRJTFLOCQ-UHFFFAOYSA-N

Compound name

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: 1
Patents: 239.10587 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]+	240.113146	154.7
[M+Na]+	262.095088	162.8
[M-H]-	238.098594	157.7
[M+NH4]+	257.139693	169.0
[M+K]+	278.069028	160.5
[M+H-H2O]+	222.103130	146.0
[M+HCOO]-	284.104071	171.3
[M+CH3COO]-	298.119721	165.3
[M+Na-2H]-	260.080536	158.4
[M]+	239.10532142	148.9
[M]-	239.10641858	148.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe