CID 9903419

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

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.10546 159.3
[M+Na]+ 288.08740 171.8
[M+NH4]+ 283.13200 166.7
[M+K]+ 304.06134 167.8
[M-H]- 264.09090 162.6
[M+Na-2H]- 286.07285 164.8
[M]+ 265.09763 162.3
[M]- 265.09873 162.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe