CID 2760951

3-(tert-butoxycarbonyl)benzoic acid

Structural Information

Molecular Formula

C₁₂H₁₄O₄

SMILES

CC(C)(C)OC(=O)C1=CC=CC(=C1)C(=O)O

InChI

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

InChIKey

OFILKMBFUQQLSU-UHFFFAOYSA-N

Compound name

3-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 251
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]+	223.096476	147.2
[M+Na]+	245.078418	154.4
[M-H]-	221.081924	149.8
[M+NH4]+	240.123023	165.0
[M+K]+	261.052358	153.3
[M+H-H2O]+	205.086460	142.0
[M+HCOO]-	267.087401	167.1
[M+CH3COO]-	281.103051	186.0
[M+Na-2H]-	243.063866	151.2
[M]+	222.08865142	149.3
[M]-	222.08974858	149.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe