CID 46394

Brn 1076863

Structural Information

Molecular Formula

C₁₂H₁₆ClN₃O

SMILES

CN(C)CCCNC1=NC2=C(O1)C=CC(=C2)Cl

InChI

InChI=1S/C12H16ClN3O/c1-16(2)7-3-6-14-12-15-10-8-9(13)4-5-11(10)17-12/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)

InChIKey

UPXNTQIUGPERQJ-UHFFFAOYSA-N

Compound name

N-(5-chloro-1,3-benzoxazol-2-yl)-N',N'-dimethylpropane-1,3-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 253.09819 Da
Monoisotopic Mass: 3.5
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]+	254.105466	157.5
[M+Na]+	276.087408	167.0
[M-H]-	252.090914	163.0
[M+NH4]+	271.132013	176.2
[M+K]+	292.061348	164.2
[M+H-H2O]+	236.095450	150.5
[M+HCOO]-	298.096391	178.9
[M+CH3COO]-	312.112041	201.3
[M+Na-2H]-	274.072856	164.3
[M]+	253.09764142	164.5
[M]-	253.09873858	164.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.