CID 102294466

Schembl30229380

Structural Information

Molecular Formula
C5H12O4
SMILES
CC(C)C(C)(OO)OO
InChI
InChI=1S/C5H12O4/c1-4(2)5(3,8-6)9-7/h4,6-7H,1-3H3
InChIKey
UZQNWYQPJVOSJI-UHFFFAOYSA-N
Compound name
2,2-dihydroperoxy-3-methylbutane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

136.07356 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.080836 127.2
[M+Na]+ 159.062778 134.1
[M-H]- 135.066284 125.1
[M+NH4]+ 154.107383 147.8
[M+K]+ 175.036718 135.1
[M+H-H2O]+ 119.070820 123.6
[M+HCOO]- 181.071761 146.8
[M+CH3COO]- 195.087411 168.0
[M+Na-2H]- 157.048226 133.3
[M]+ 136.07301142 129.0
[M]- 136.07410858 129.0
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