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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.09174 147.6
[M+Na]+ 246.07368 155.4
[M-H]- 222.07718 148.2
[M+NH4]+ 241.11828 166.2
[M+K]+ 262.04762 152.4
[M+H-H2O]+ 206.08172 142.1
[M+HCOO]- 268.08266 165.1
[M+CH3COO]- 282.09831 183.4
[M+Na-2H]- 244.05913 149.5
[M]+ 223.08391 146.5
[M]- 223.08501 146.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.