CID 449346

N-propyl-tartramic acid

Structural Information

Molecular Formula
C7H13NO5
SMILES
CCCNC(=O)[C@@H]([C@H](C(=O)O)O)O
InChI
InChI=1S/C7H13NO5/c1-2-3-8-6(11)4(9)5(10)7(12)13/h4-5,9-10H,2-3H2,1H3,(H,8,11)(H,12,13)/t4-,5-/m1/s1
InChIKey
LNEZKQHJUNIZIS-RFZPGFLSSA-N
Compound name
(2R,3R)-2,3-dihydroxy-4-oxo-4-(propylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

191.07938 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.08666 141.8
[M+Na]+ 214.06860 145.9
[M-H]- 190.07210 137.7
[M+NH4]+ 209.11320 158.4
[M+K]+ 230.04254 146.0
[M+H-H2O]+ 174.07664 136.7
[M+HCOO]- 236.07758 159.3
[M+CH3COO]- 250.09323 179.0
[M+Na-2H]- 212.05405 141.8
[M]+ 191.07883 140.0
[M]- 191.07993 140.0
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

patents stripe