CID 84769

2-[(tert-butylperoxy)carbonyl]benzoic acid

Structural Information

Molecular Formula
C12H14O5
SMILES
CC(C)(C)OOC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C12H14O5/c1-12(2,3)17-16-11(15)9-7-5-4-6-8(9)10(13)14/h4-7H,1-3H3,(H,13,14)
InChIKey
UQSXEMVUGMPGLS-UHFFFAOYSA-N
Compound name
2-tert-butylperoxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

513
Patents

238.08412 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.091396 150.1
[M+Na]+ 261.073338 157.1
[M-H]- 237.076844 152.7
[M+NH4]+ 256.117943 167.2
[M+K]+ 277.047278 156.7
[M+H-H2O]+ 221.081380 144.6
[M+HCOO]- 283.082321 170.2
[M+CH3COO]- 297.097971 188.2
[M+Na-2H]- 259.058786 154.2
[M]+ 238.08357142 153.7
[M]- 238.08466858 153.7
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