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

65
Patents

227.15215 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.15943 156.6
[M+Na]+ 250.14137 163.1
[M+NH4]+ 245.18597 161.2
[M+K]+ 266.11531 158.3
[M-H]- 226.14487 153.8
[M+Na-2H]- 248.12682 156.6
[M]+ 227.15160 156.1
[M]- 227.15270 156.1
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