CID 57470093

Tert-butyl 2-chloro-5-iodobenzoate

Structural Information

Molecular Formula

C₁₁H₁₂ClIO₂

SMILES

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

InChI

InChI=1S/C11H12ClIO2/c1-11(2,3)15-10(14)8-6-7(13)4-5-9(8)12/h4-6H,1-3H3

InChIKey

YBIBSWADCUEALY-UHFFFAOYSA-N

Compound name

tert-butyl 2-chloro-5-iodobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 337.95706 Da
Monoisotopic Mass: 4.0
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]+	338.96434	156.2
[M+Na]+	360.94628	158.6
[M-H]-	336.94978	153.4
[M+NH4]+	355.99088	170.8
[M+K]+	376.92022	161.2
[M+H-H2O]+	320.95432	148.2
[M+HCOO]-	382.95526	168.7
[M+CH3COO]-	396.97091	197.3
[M+Na-2H]-	358.93173	148.7
[M]+	337.95651	157.9
[M]-	337.95761	157.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe