CID 11746236

Not named cyanometdb_1749

Structural Information

Molecular Formula

C₁₁H₁₃NO₄

SMILES

CC(=O)O[C@H]1CCC2=C([C@@H]1O)C(=CN2)C=O

InChI

InChI=1S/C11H13NO4/c1-6(14)16-9-3-2-8-10(11(9)15)7(5-13)4-12-8/h4-5,9,11-12,15H,2-3H2,1H3/t9-,11+/m0/s1

InChIKey

VCLOZMYOWPWXOV-GXSJLCMTSA-N

Compound name

[(4S,5S)-3-formyl-4-hydroxy-4,5,6,7-tetrahydro-1H-indol-5-yl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 223.08446 Da
Monoisotopic Mass: -0.3
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]+	224.091736	147.6
[M+Na]+	246.073678	155.4
[M-H]-	222.077184	148.2
[M+NH4]+	241.118283	166.2
[M+K]+	262.047618	152.4
[M+H-H2O]+	206.081720	142.1
[M+HCOO]-	268.082661	165.1
[M+CH3COO]-	282.098311	183.4
[M+Na-2H]-	244.059126	149.5
[M]+	223.08391142	146.5
[M]-	223.08500858	146.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.