CID 155858900

2580177-80-4

Structural Information

Molecular Formula

C₁₂H₁₇NO₆

SMILES

CC(C)(C)OC(=O)N1C=C(OCC1C(=O)OC)C=O

InChI

InChI=1S/C12H17NO6/c1-12(2,3)19-11(16)13-5-8(6-14)18-7-9(13)10(15)17-4/h5-6,9H,7H2,1-4H3

InChIKey

RSEXZDMQSNJPRL-UHFFFAOYSA-N

Compound name

4-O-tert-butyl 3-O-methyl 6-formyl-2,3-dihydro-1,4-oxazine-3,4-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 271.1056 Da
Monoisotopic Mass: 0.6
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]+	272.112876	157.4
[M+Na]+	294.094818	164.1
[M-H]-	270.098324	160.3
[M+NH4]+	289.139423	171.3
[M+K]+	310.068758	165.8
[M+H-H2O]+	254.102860	151.1
[M+HCOO]-	316.103801	174.4
[M+CH3COO]-	330.119451	195.6
[M+Na-2H]-	292.080266	160.8
[M]+	271.10505142	162.2
[M]-	271.10614858	162.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.