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]+ 175.156676 137.4
[M+Na]+ 197.138618 142.7
[M-H]- 173.142124 138.1
[M+NH4]+ 192.183223 157.6
[M+K]+ 213.112558 138.2
[M+H-H2O]+ 157.146660 136.1
[M+HCOO]- 219.147601 157.2
[M+CH3COO]- 233.163251 179.8
[M+Na-2H]- 195.124066 142.9
[M]+ 174.14885142 137.0
[M]- 174.14994858 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