CID 123219

N-butylhydroperoxide

Structural Information

Molecular Formula
C4H10O2
SMILES
CCCCOO
InChI
InChI=1S/C4H10O2/c1-2-3-4-6-5/h5H,2-4H2,1H3
InChIKey
AKUNSTOMHUXJOZ-UHFFFAOYSA-N
Compound name
1-hydroperoxybutane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

66
References

20303
Patents

90.06808 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 91.075356 116.2
[M+Na]+ 113.057298 123.8
[M-H]- 89.060804 115.4
[M+NH4]+ 108.101903 139.4
[M+K]+ 129.031238 124.2
[M+H-H2O]+ 73.065340 112.3
[M+HCOO]- 135.066281 139.7
[M+CH3COO]- 149.081931 162.4
[M+Na-2H]- 111.042746 123.9
[M]+ 90.06753142 117.8
[M]- 90.06862858 117.8
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