CID 211030

Brn 0544179

Structural Information

Molecular Formula

C₁₅H₁₅N₃O

SMILES

CC1=NN(C2=C1N(CC3=CC=CC=C3O2)CC#C)C

InChI

InChI=1S/C15H15N3O/c1-4-9-18-10-12-7-5-6-8-13(12)19-15-14(18)11(2)16-17(15)3/h1,5-8H,9-10H2,2-3H3

InChIKey

JPUQJRMLONBSTN-UHFFFAOYSA-N

Compound name

1,3-dimethyl-4-prop-2-ynyl-5H-pyrazolo[5,4-b][1,4]benzoxazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 253.1215 Da
Monoisotopic Mass: 2.3
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]+	254.128776	152.4
[M+Na]+	276.110718	164.0
[M-H]-	252.114224	153.5
[M+NH4]+	271.155323	165.6
[M+K]+	292.084658	160.4
[M+H-H2O]+	236.118760	138.0
[M+HCOO]-	298.119701	163.7
[M+CH3COO]-	312.135351	162.2
[M+Na-2H]-	274.096166	155.8
[M]+	253.12095142	147.0
[M]-	253.12204858	147.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.