CID 53260164

1266664-66-7

Structural Information

Molecular Formula
C13H16ClN3O
SMILES
C[C@@H]1CCN(CCN1)C2=NC3=C(O2)C=CC(=C3)Cl
InChI
InChI=1S/C13H16ClN3O/c1-9-4-6-17(7-5-15-9)13-16-11-8-10(14)2-3-12(11)18-13/h2-3,8-9,15H,4-7H2,1H3/t9-/m1/s1
InChIKey
RADJSLVGESASMK-SECBINFHSA-N
Compound name
5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

265.09818 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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