CID 3759

Isocarboxazid

Structural Information

Molecular Formula

C₁₂H₁₃N₃O₂

SMILES

CC1=CC(=NO1)C(=O)NNCC2=CC=CC=C2

InChI

InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)

InChIKey

XKFPYPQQHFEXRZ-UHFFFAOYSA-N

Compound name

N'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 387
References: 19583
Patents: 231.10077 Da
Monoisotopic Mass: 1.5
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]+	232.108046	150.7
[M+Na]+	254.089988	157.2
[M-H]-	230.093494	157.0
[M+NH4]+	249.134593	166.8
[M+K]+	270.063928	155.6
[M+H-H2O]+	214.098030	142.4
[M+HCOO]-	276.098971	176.0
[M+CH3COO]-	290.114621	193.0
[M+Na-2H]-	252.075436	157.0
[M]+	231.10022142	151.3
[M]-	231.10131858	151.3

Literature stripe

literature stripe

Patent stripe

patents stripe