CID 15003842

Valine betaine

Structural Information

Molecular Formula
C8H18NO2
SMILES
CC(C)[C@@H](C(=O)O)[N+](C)(C)C
InChI
InChI=1S/C8H17NO2/c1-6(2)7(8(10)11)9(3,4)5/h6-7H,1-5H3/p+1/t7-/m0/s1
InChIKey
REWYJJRDEOKNBQ-ZETCQYMHSA-O
Compound name
[(1S)-1-carboxy-2-methylpropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

250
Patents

160.13376 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.141036 132.6
[M+Na]+ 183.122978 138.3
[M-H]- 159.126484 133.4
[M+NH4]+ 178.167583 153.3
[M+K]+ 199.096918 134.0
[M+H-H2O]+ 143.131020 131.4
[M+HCOO]- 205.131961 152.7
[M+CH3COO]- 219.147611 176.8
[M+Na-2H]- 181.108426 138.6
[M]+ 160.13321142 131.8
[M]- 160.13430858 131.8
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.