CID 76687

1,6-hexanedione, 1,6-bis(hexahydro-2-oxo-1h-azepin-1-yl)-

Structural Information

Molecular Formula
C18H28N2O4
SMILES
C1CCC(=O)N(CC1)C(=O)CCCCC(=O)N2CCCCCC2=O
InChI
InChI=1S/C18H28N2O4/c21-15-9-3-1-7-13-19(15)17(23)11-5-6-12-18(24)20-14-8-2-4-10-16(20)22/h1-14H2
InChIKey
PMKTZZPISUBWEM-UHFFFAOYSA-N
Compound name
1,6-bis(2-oxoazepan-1-yl)hexane-1,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

91
Patents

336.2049 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.21218 177.9
[M+Na]+ 359.19412 179.4
[M-H]- 335.19762 182.4
[M+NH4]+ 354.23872 186.3
[M+K]+ 375.16806 181.9
[M+H-H2O]+ 319.20216 169.7
[M+HCOO]- 381.20310 188.2
[M+CH3COO]- 395.21875 214.9
[M+Na-2H]- 357.17957 174.8
[M]+ 336.20435 169.5
[M]- 336.20545 169.5
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

patents stripe