CID 13397717

3,12-diaza-6,9-diazoniadispiro(5.2.5.2)hexadecane, 3,12-bis(1-oxo-2-propenyl)-, dichloride, hemihydrate

Structural Information

Molecular Formula
C18H30N4O2
SMILES
C=CC(=O)N1CC[N+]2(CC1)CC[N+]3(CCN(CC3)C(=O)C=C)CC2
InChI
InChI=1S/C18H30N4O2/c1-3-17(23)19-5-9-21(10-6-19)13-15-22(16-14-21)11-7-20(8-12-22)18(24)4-2/h3-4H,1-2,5-16H2/q+2
InChIKey
HDRAXNVHXDYOBD-UHFFFAOYSA-N
Compound name
1-(12-prop-2-enoyl-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.23688 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.24416 182.9
[M+Na]+ 357.22610 183.9
[M-H]- 333.22960 182.8
[M+NH4]+ 352.27070 194.0
[M+K]+ 373.20004 168.8
[M+H-H2O]+ 317.23414 176.9
[M+HCOO]- 379.23508 186.9
[M+CH3COO]- 393.25073 192.8
[M+Na-2H]- 355.21155 187.1
[M]+ 334.23633 167.7
[M]- 334.23743 167.7
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.