CID 25418824

4-aminomethyl-tetrahydro-pyran-4-carboxylic acid methyl ester

Structural Information

Molecular Formula

C₈H₁₅NO₃

SMILES

COC(=O)C1(CCOCC1)CN

InChI

InChI=1S/C8H15NO3/c1-11-7(10)8(6-9)2-4-12-5-3-8/h2-6,9H2,1H3

InChIKey

VJTUCQHBOFWNQT-UHFFFAOYSA-N

Compound name

methyl 4-(aminomethyl)oxane-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 61
Patents: 173.1052 Da
Monoisotopic Mass: -0.7
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]+	174.112476	137.7
[M+Na]+	196.094418	142.5
[M-H]-	172.097924	140.8
[M+NH4]+	191.139023	157.7
[M+K]+	212.068358	143.7
[M+H-H2O]+	156.102460	132.5
[M+HCOO]-	218.103401	157.6
[M+CH3COO]-	232.119051	178.5
[M+Na-2H]-	194.079866	143.6
[M]+	173.10465142	135.0
[M]-	173.10574858	135.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe