CID 123868127

Schembl1696138

Structural Information

Molecular Formula
C12H22NO4
SMILES
CCC=CC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C12H21NO4/c1-5-6-7-12(16)17-10(8-11(14)15)9-13(2,3)4/h6-7,10H,5,8-9H2,1-4H3/p+1
InChIKey
SULMNFJFTYIVTE-UHFFFAOYSA-O
Compound name
(3-carboxy-2-pent-2-enoyloxypropyl)-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

244.15488 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.162156 155.3
[M+Na]+ 267.144098 159.9
[M-H]- 243.147604 155.3
[M+NH4]+ 262.188703 172.4
[M+K]+ 283.118038 154.3
[M+H-H2O]+ 227.152140 153.0
[M+HCOO]- 289.153081 174.9
[M+CH3COO]- 303.168731 189.2
[M+Na-2H]- 265.129546 159.4
[M]+ 244.15433142 157.2
[M]- 244.15542858 157.2
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