CID 198140

34375-78-5

Structural Information

Molecular Formula

C₁₂H₁₃N₃O

SMILES

CC1=NN(C2=C1NCC3=CC=CC=C3O2)C

InChI

InChI=1S/C12H13N3O/c1-8-11-12(15(2)14-8)16-10-6-4-3-5-9(10)7-13-11/h3-6,13H,7H2,1-2H3

InChIKey

DBDCZVJYMNTHLP-UHFFFAOYSA-N

Compound name

1,3-dimethyl-4,5-dihydropyrazolo[3,4-b][1,4]benzoxazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 215.10587 Da
Monoisotopic Mass: 2.1
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]+	216.11315	145.8
[M+Na]+	238.09509	155.3
[M-H]-	214.09859	148.6
[M+NH4]+	233.13969	161.9
[M+K]+	254.06903	154.9
[M+H-H2O]+	198.10313	138.0
[M+HCOO]-	260.10407	161.9
[M+CH3COO]-	274.11972	157.7
[M+Na-2H]-	236.08054	152.1
[M]+	215.10532	143.6
[M]-	215.10642	143.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe