CID 101411044

Hmboa trihexose

Structural Information

Molecular Formula
C9H20NO2
SMILES
CCC(C)C(C(=O)O)[N+](C)(C)C
InChI
InChI=1S/C9H19NO2/c1-6-7(2)8(9(11)12)10(3,4)5/h7-8H,6H2,1-5H3/p+1
InChIKey
WEFWRGFGKPRQQC-UHFFFAOYSA-O
Compound name
(1-carboxy-2-methylbutyl)-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

174.1494 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.15668 137.4
[M+Na]+ 197.13862 142.7
[M-H]- 173.14212 138.1
[M+NH4]+ 192.18322 157.6
[M+K]+ 213.11256 138.2
[M+H-H2O]+ 157.14666 136.1
[M+HCOO]- 219.14760 157.2
[M+CH3COO]- 233.16325 179.8
[M+Na-2H]- 195.12407 142.9
[M]+ 174.14885 137.0
[M]- 174.14995 137.0
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

patents stripe