CID 5463041

Peroxycrotonic acid, tert-butyl ester

Structural Information

Molecular Formula

C₈H₁₄O₃

SMILES

C/C=C/C(=O)OOC(C)(C)C

InChI

InChI=1S/C8H14O3/c1-5-6-7(9)10-11-8(2,3)4/h5-6H,1-4H3/b6-5+

InChIKey

CXOHVCKJGLFRKZ-AATRIKPKSA-N

Compound name

tert-butyl (E)-but-2-eneperoxoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 740
Patents: 158.0943 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	159.101576	133.9
[M+Na]+	181.083518	141.5
[M-H]-	157.087024	134.5
[M+NH4]+	176.128123	155.4
[M+K]+	197.057458	141.9
[M+H-H2O]+	141.091560	130.0
[M+HCOO]-	203.092501	155.9
[M+CH3COO]-	217.108151	176.4
[M+Na-2H]-	179.068966	139.7
[M]+	158.09375142	137.7
[M]-	158.09484858	137.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe