CID 135502789

Fragin

Structural Information

Molecular Formula
C13H27N3O3
SMILES
CCCCCCCC(=O)NCC(C(C)C)/[N+](=N/O)/[O-]
InChI
InChI=1S/C13H27N3O3/c1-4-5-6-7-8-9-13(17)14-10-12(11(2)3)16(19)15-18/h11-12,18H,4-10H2,1-3H3,(H,14,17)/b16-15-
InChIKey
SXMAXSCAVUEAAA-NXVVXOECSA-N
Compound name
(Z)-hydroxyimino-[3-methyl-1-(octanoylamino)butan-2-yl]-oxidoazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

91
Patents

273.20523 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.21251 169.7
[M+Na]+ 296.19445 171.1
[M-H]- 272.19795 168.7
[M+NH4]+ 291.23905 204.3
[M+K]+ 312.16839 166.5
[M+H-H2O]+ 256.20249 167.4
[M+HCOO]- 318.20343 208.2
[M+CH3COO]- 332.21908 200.9
[M+Na-2H]- 294.17990 170.7
[M]+ 273.20468 169.3
[M]- 273.20578 169.3
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