CID 370893

Nsc644629

Structural Information

Molecular Formula
C14H18ClNO3
SMILES
CC1CN(CC(OC(=O)O1)(C)C)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C14H18ClNO3/c1-10-8-16(12-6-4-11(15)5-7-12)9-14(2,3)19-13(17)18-10/h4-7,10H,8-9H2,1-3H3
InChIKey
HHBYYFQZUFSBCM-UHFFFAOYSA-N
Compound name
6-(4-chlorophenyl)-4,4,8-trimethyl-1,3,6-dioxazocan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.09753 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.10481 167.3
[M+Na]+ 306.08675 173.1
[M-H]- 282.09025 170.5
[M+NH4]+ 301.13135 174.2
[M+K]+ 322.06069 173.1
[M+H-H2O]+ 266.09479 163.2
[M+HCOO]- 328.09573 172.8
[M+CH3COO]- 342.11138 229.0
[M+Na-2H]- 304.07220 166.5
[M]+ 283.09698 168.2
[M]- 283.09808 168.2
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.