CID 197242

Aerocyanidin

Structural Information

Molecular Formula
C15H25NO4
SMILES
CC1(C(O1)CCCCCCCCCCC(=O)OO)[N+]#[C-]
InChI
InChI=1S/C15H25NO4/c1-15(16-2)13(19-15)11-9-7-5-3-4-6-8-10-12-14(17)20-18/h13,18H,3-12H2,1H3
InChIKey
NYURBVOZXRWAPK-UHFFFAOYSA-N
Compound name
11-(3-isocyano-3-methyloxiran-2-yl)undecaneperoxoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

36
Patents

283.17834 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.18562 159.0
[M+Na]+ 306.16756 171.6
[M-H]- 282.17106 162.9
[M+NH4]+ 301.21216 170.6
[M+K]+ 322.14150 162.1
[M+H-H2O]+ 266.17560 154.4
[M+HCOO]- 328.17654 175.9
[M+CH3COO]- 342.19219 203.0
[M+Na-2H]- 304.15301 165.7
[M]+ 283.17779 161.4
[M]- 283.17889 161.4
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.