CID 370891

Nsc644627

Structural Information

Molecular Formula
C11H12ClNO3
SMILES
C1COC(=O)OCCN1C2=CC(=CC=C2)Cl
InChI
InChI=1S/C11H12ClNO3/c12-9-2-1-3-10(8-9)13-4-6-15-11(14)16-7-5-13/h1-3,8H,4-7H2
InChIKey
KNUHFWHKDMLINY-UHFFFAOYSA-N
Compound name
6-(3-chlorophenyl)-1,3,6-dioxazocan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.05057 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.05785 153.0
[M+Na]+ 264.03979 158.1
[M-H]- 240.04329 155.9
[M+NH4]+ 259.08439 159.5
[M+K]+ 280.01373 158.5
[M+H-H2O]+ 224.04783 148.8
[M+HCOO]- 286.04877 159.1
[M+CH3COO]- 300.06442 157.9
[M+Na-2H]- 262.02524 153.8
[M]+ 241.05002 153.1
[M]- 241.05112 153.1
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.