CID 117855

Neoheptaneperoxoic acid, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C11H22O3
SMILES
CC(C)(C)CCC(=O)OOC(C)(C)C
InChI
InChI=1S/C11H22O3/c1-10(2,3)8-7-9(12)13-14-11(4,5)6/h7-8H2,1-6H3
InChIKey
VNJISVYSDHJQFR-UHFFFAOYSA-N
Compound name
tert-butyl 4,4-dimethylpentaneperoxoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

3175
Patents

202.15689 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.164166 148.3
[M+Na]+ 225.146108 154.8
[M-H]- 201.149614 148.7
[M+NH4]+ 220.190713 168.2
[M+K]+ 241.120048 155.5
[M+H-H2O]+ 185.154150 144.4
[M+HCOO]- 247.155091 167.5
[M+CH3COO]- 261.170741 186.9
[M+Na-2H]- 223.131556 153.4
[M]+ 202.15634142 153.5
[M]- 202.15743858 153.5
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

patents stripe