CID 18790867

199273-16-0

Structural Information

Molecular Formula

C₁₂H₁₄BrNO₃

SMILES

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

InChI

InChI=1S/C12H14BrNO3/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

BEFGBAVTKUUICF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 299.01572 Da
Monoisotopic Mass: 3.2
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]+	300.02300	158.6
[M+Na]+	322.00494	169.3
[M-H]-	298.00844	165.0
[M+NH4]+	317.04954	177.6
[M+K]+	337.97888	158.5
[M+H-H2O]+	282.01298	157.9
[M+HCOO]-	344.01392	179.0
[M+CH3COO]-	358.02957	200.4
[M+Na-2H]-	319.99039	164.5
[M]+	299.01517	179.3
[M]-	299.01627	179.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe