CID 243246

4-(octylamino)-4-oxo-2-butenoic acid

Structural Information

Molecular Formula
C12H21NO3
SMILES
CCCCCCCCNC(=O)C=CC(=O)O
InChI
InChI=1S/C12H21NO3/c1-2-3-4-5-6-7-10-13-11(14)8-9-12(15)16/h8-9H,2-7,10H2,1H3,(H,13,14)(H,15,16)
InChIKey
PTDZPBBGCHHKCY-UHFFFAOYSA-N
Compound name
4-(octylamino)-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

227.15215 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.159426 156.7
[M+Na]+ 250.141368 160.6
[M-H]- 226.144874 154.6
[M+NH4]+ 245.185973 173.7
[M+K]+ 266.115308 158.4
[M+H-H2O]+ 210.149410 150.8
[M+HCOO]- 272.150351 177.4
[M+CH3COO]- 286.166001 191.1
[M+Na-2H]- 248.126816 157.8
[M]+ 227.15160142 158.3
[M]- 227.15269858 158.3
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