CID 11043330

260559-52-2

Structural Information

Molecular Formula

C₁₂H₁₄ClNO₃

SMILES

CC(C)(C)OC(=O)NC1=C(C=C(C=C1)Cl)C=O

InChI

InChI=1S/C12H14ClNO3/c1-12(2,3)17-11(16)14-10-5-4-9(13)6-8(10)7-15/h4-7H,1-3H3,(H,14,16)

InChIKey

JWVMHZGCQHJZFQ-UHFFFAOYSA-N

Compound name

tert-butyl N-(4-chloro-2-formylphenyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 255.06622 Da
Monoisotopic Mass: 3.1
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]+	256.07350	154.7
[M+Na]+	278.05544	163.5
[M-H]-	254.05894	158.9
[M+NH4]+	273.10004	173.0
[M+K]+	294.02938	160.2
[M+H-H2O]+	238.06348	149.9
[M+HCOO]-	300.06442	173.4
[M+CH3COO]-	314.08007	194.9
[M+Na-2H]-	276.04089	159.4
[M]+	255.06567	159.4
[M]-	255.06677	159.4

Literature stripe

literature stripe

Patent stripe

patents stripe