CID 21156081

72797-15-0

Structural Information

Molecular Formula
C16H27NO4
SMILES
CCCCCCCCCCCC1CC(=O)C(=C1[N+](=O)[O-])O
InChI
InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-10-11-13-12-14(18)16(19)15(13)17(20)21/h13,19H,2-12H2,1H3
InChIKey
BXHGEDYLGZXPRA-UHFFFAOYSA-N
Compound name
2-hydroxy-3-nitro-4-undecylcyclopent-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.194 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.20128 175.9
[M+Na]+ 320.18322 180.4
[M-H]- 296.18672 177.3
[M+NH4]+ 315.22782 191.9
[M+K]+ 336.15716 172.8
[M+H-H2O]+ 280.19126 174.3
[M+HCOO]- 342.19220 197.5
[M+CH3COO]- 356.20785 198.0
[M+Na-2H]- 318.16867 176.1
[M]+ 297.19345 177.7
[M]- 297.19455 177.7
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.