CID 46832011

Tert-butyl n-(4-chloro-3-formylphenyl)carbamate

Structural Information

Molecular Formula

C₁₂H₁₄ClNO₃

SMILES

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

InChI

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

InChIKey

DFLMLNJISSPDAM-UHFFFAOYSA-N

Compound name

tert-butyl N-(4-chloro-3-formylphenyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 255.06622 Da
Monoisotopic Mass: 2.6
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]+	256.073496	154.7
[M+Na]+	278.055438	163.5
[M-H]-	254.058944	158.9
[M+NH4]+	273.100043	173.0
[M+K]+	294.029378	160.2
[M+H-H2O]+	238.063480	149.9
[M+HCOO]-	300.064421	173.4
[M+CH3COO]-	314.080071	194.9
[M+Na-2H]-	276.040886	159.4
[M]+	255.06567142	159.4
[M]-	255.06676858	159.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe