CID 67549752

1171126-84-3

Structural Information

Molecular Formula

C₁₃H₁₈N₂O₃

SMILES

CC(C)(C)OC(=O)N1CCOC2=C1C=CC(=C2)N

InChI

InChI=1S/C13H18N2O3/c1-13(2,3)18-12(16)15-6-7-17-11-8-9(14)4-5-10(11)15/h4-5,8H,6-7,14H2,1-3H3

InChIKey

IYDHHHUHMJNTKF-UHFFFAOYSA-N

Compound name

tert-butyl 7-amino-2,3-dihydro-1,4-benzoxazine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 250.13174 Da
Monoisotopic Mass: 1.7
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]+	251.139016	158.1
[M+Na]+	273.120958	164.8
[M-H]-	249.124464	161.2
[M+NH4]+	268.165563	173.5
[M+K]+	289.094898	164.0
[M+H-H2O]+	233.129000	151.2
[M+HCOO]-	295.129941	174.7
[M+CH3COO]-	309.145591	195.5
[M+Na-2H]-	271.106406	163.9
[M]+	250.13119142	157.8
[M]-	250.13228858	157.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe