CID 442748

Ns00094212

Structural Information

Molecular Formula
C9H15NO3
SMILES
CN1CC[C@H](C(=O)C(=CC1)CO)O
InChI
InChI=1S/C9H15NO3/c1-10-4-2-7(6-11)9(13)8(12)3-5-10/h2,8,11-12H,3-6H2,1H3/t8-/m1/s1
InChIKey
GRAGROPQORVALZ-MRVPVSSYSA-N
Compound name
(4R)-4-hydroxy-6-(hydroxymethyl)-1-methyl-2,3,4,8-tetrahydroazocin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

185.1052 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.112476 147.2
[M+Na]+ 208.094418 152.4
[M-H]- 184.097924 147.5
[M+NH4]+ 203.139023 155.3
[M+K]+ 224.068358 152.5
[M+H-H2O]+ 168.102460 143.8
[M+HCOO]- 230.103401 155.3
[M+CH3COO]- 244.119051 219.9
[M+Na-2H]- 206.079866 147.0
[M]+ 185.10465142 146.1
[M]- 185.10574858 146.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.