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

50
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

literature stripe

Patent stripe

patents stripe