CID 3084914

Carbonic acid, butyl 4-formylphenyl ester

Structural Information

Molecular Formula

C₁₂H₁₄O₄

SMILES

CCCCOC(=O)OC1=CC=C(C=C1)C=O

InChI

InChI=1S/C12H14O4/c1-2-3-8-15-12(14)16-11-6-4-10(9-13)5-7-11/h4-7,9H,2-3,8H2,1H3

InChIKey

XPCJGWLBVOJTMS-UHFFFAOYSA-N

Compound name

butyl (4-formylphenyl) carbonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 222.0892 Da
Monoisotopic Mass: 2.8
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]+	223.09648	147.6
[M+Na]+	245.07842	155.0
[M-H]-	221.08192	151.2
[M+NH4]+	240.12302	166.0
[M+K]+	261.05236	153.8
[M+H-H2O]+	205.08646	141.2
[M+HCOO]-	267.08740	171.6
[M+CH3COO]-	281.10305	187.4
[M+Na-2H]-	243.06387	152.4
[M]+	222.08865	152.6
[M]-	222.08975	152.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe