CID 123869

Mildronate

Structural Information

Molecular Formula
C6H15N2O2
SMILES
C[N+](C)(C)NCCC(=O)O
InChI
InChI=1S/C6H14N2O2/c1-8(2,3)7-5-4-6(9)10/h7H,4-5H2,1-3H3/p+1
InChIKey
PVBQYTCFVWZSJK-UHFFFAOYSA-O
Compound name
(2-carboxyethylamino)-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

262
References

1292
Patents

147.11336 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.12064 127.6
[M+Na]+ 170.10258 133.6
[M-H]- 146.10608 128.4
[M+NH4]+ 165.14718 148.5
[M+K]+ 186.07652 128.7
[M+H-H2O]+ 130.11062 125.9
[M+HCOO]- 192.11156 151.2
[M+CH3COO]- 206.12721 173.9
[M+Na-2H]- 168.08803 137.2
[M]+ 147.11281 126.5
[M]- 147.11391 126.5
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