CID 19880880

Tert-butyl 4-amino-3-methoxybenzoate

Structural Information

Molecular Formula

C₁₂H₁₇NO₃

SMILES

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

InChI

InChI=1S/C12H17NO3/c1-12(2,3)16-11(14)8-5-6-9(13)10(7-8)15-4/h5-7H,13H2,1-4H3

InChIKey

CCWIQTOOCXIQME-UHFFFAOYSA-N

Compound name

tert-butyl 4-amino-3-methoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 223.12085 Da
Monoisotopic Mass: 2.1
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]+	224.12813	150.1
[M+Na]+	246.11007	157.8
[M-H]-	222.11357	153.8
[M+NH4]+	241.15467	168.5
[M+K]+	262.08401	156.8
[M+H-H2O]+	206.11811	144.4
[M+HCOO]-	268.11905	172.5
[M+CH3COO]-	282.13470	192.1
[M+Na-2H]-	244.09552	154.2
[M]+	223.12030	152.5
[M]-	223.12140	152.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe