CID 3021297

Brn 5955055

Structural Information

Molecular Formula

C₁₁H₁₂ClNO₄

SMILES

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

InChI

InChI=1S/C11H12ClNO4/c1-6(2)16-10(14)8-5-7(12)3-4-9(8)17-11(13)15/h3-6H,1-2H3,(H2,13,15)

InChIKey

BJIUVGLEVZTMHK-UHFFFAOYSA-N

Compound name

propan-2-yl 2-carbamoyloxy-5-chlorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 257.04547 Da
Monoisotopic Mass: 2.4
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]+	258.052746	152.7
[M+Na]+	280.034688	160.8
[M-H]-	256.038194	156.3
[M+NH4]+	275.079293	170.1
[M+K]+	296.008628	158.6
[M+H-H2O]+	240.042730	147.6
[M+HCOO]-	302.043671	170.9
[M+CH3COO]-	316.059321	195.6
[M+Na-2H]-	278.020136	153.7
[M]+	257.04492142	156.8
[M]-	257.04601858	156.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe