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
2
Annotation Hits

0
References

3749
Patents

202.15689 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.16417 148.3
[M+Na]+ 225.14611 154.8
[M-H]- 201.14961 148.7
[M+NH4]+ 220.19071 168.2
[M+K]+ 241.12005 155.5
[M+H-H2O]+ 185.15415 144.4
[M+HCOO]- 247.15509 167.5
[M+CH3COO]- 261.17074 186.9
[M+Na-2H]- 223.13156 153.4
[M]+ 202.15634 153.5
[M]- 202.15744 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