CID 9903419

Me-3412

Structural Information

Molecular Formula

C₁₃H₁₆ClN₃O

SMILES

CC1=CC(=CC2=C1OC(=N2)N3CCCNCC3)Cl

InChI

InChI=1S/C13H16ClN3O/c1-9-7-10(14)8-11-12(9)18-13(16-11)17-5-2-3-15-4-6-17/h7-8,15H,2-6H2,1H3

InChIKey

QPKABSXJDCZNKQ-UHFFFAOYSA-N

Compound name

5-chloro-2-(1,4-diazepan-1-yl)-7-methyl-1,3-benzoxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 14
Patents: 265.09818 Da
Monoisotopic Mass: 2.9
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]+	266.10546	157.5
[M+Na]+	288.08740	166.6
[M-H]-	264.09090	161.3
[M+NH4]+	283.13200	171.1
[M+K]+	304.06134	165.1
[M+H-H2O]+	248.09544	147.8
[M+HCOO]-	310.09638	168.9
[M+CH3COO]-	324.11203	168.2
[M+Na-2H]-	286.07285	161.1
[M]+	265.09763	154.6
[M]-	265.09873	154.6

Literature stripe

literature stripe

Patent stripe

patents stripe