CID 370892

Nsc644628

Structural Information

Molecular Formula
C13H16ClNO3
SMILES
CC1CN(CC(OC(=O)O1)C)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H16ClNO3/c1-9-7-15(8-10(2)18-13(16)17-9)12-5-3-11(14)4-6-12/h3-6,9-10H,7-8H2,1-2H3
InChIKey
SIONFAANZHKTEL-UHFFFAOYSA-N
Compound name
6-(4-chlorophenyl)-4,8-dimethyl-1,3,6-dioxazocan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.08188 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.08916 160.4
[M+Na]+ 292.07110 166.0
[M-H]- 268.07460 163.6
[M+NH4]+ 287.11570 166.7
[M+K]+ 308.04504 166.1
[M+H-H2O]+ 252.07914 156.2
[M+HCOO]- 314.08008 166.2
[M+CH3COO]- 328.09573 227.9
[M+Na-2H]- 290.05655 159.8
[M]+ 269.08133 161.1
[M]- 269.08243 161.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.