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

79
Patents

336.2049 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.212176 177.9
[M+Na]+ 359.194118 179.4
[M-H]- 335.197624 182.4
[M+NH4]+ 354.238723 186.3
[M+K]+ 375.168058 181.9
[M+H-H2O]+ 319.202160 169.7
[M+HCOO]- 381.203101 188.2
[M+CH3COO]- 395.218751 214.9
[M+Na-2H]- 357.179566 174.8
[M]+ 336.20435142 169.5
[M]- 336.20544858 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