CID 121008

1090-53-5

Structural Information

Molecular Formula

C₁₅H₁₇N₃O₂

SMILES

C1CCC2=C(C1)C(=NO2)C(=O)NNCC3=CC=CC=C3

InChI

InChI=1S/C15H17N3O2/c19-15(17-16-10-11-6-2-1-3-7-11)14-12-8-4-5-9-13(12)20-18-14/h1-3,6-7,16H,4-5,8-10H2,(H,17,19)

InChIKey

QNRUURZMFYSZFE-UHFFFAOYSA-N

Compound name

N'-benzyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbohydrazide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 271.13208 Da
Monoisotopic Mass: 2.5
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]+	272.139356	159.7
[M+Na]+	294.121298	164.3
[M-H]-	270.124804	165.8
[M+NH4]+	289.165903	174.8
[M+K]+	310.095238	161.7
[M+H-H2O]+	254.129340	151.1
[M+HCOO]-	316.130281	180.9
[M+CH3COO]-	330.145931	170.6
[M+Na-2H]-	292.106746	165.6
[M]+	271.13153142	157.4
[M]-	271.13262858	157.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe