CID 56842695

Einecs 283-219-6

Structural Information

Molecular Formula
C17H31NO3
SMILES
CCCCCCCCCCCCCNC(=O)/C=C\C(=O)O
InChI
InChI=1S/C17H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16(19)13-14-17(20)21/h13-14H,2-12,15H2,1H3,(H,18,19)(H,20,21)/b14-13-
InChIKey
KQLYTYAPJQNMST-YPKPFQOOSA-N
Compound name
(Z)-4-oxo-4-(tridecylamino)but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

297.2304 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.23768 179.2
[M+Na]+ 320.21962 180.9
[M-H]- 296.22312 176.1
[M+NH4]+ 315.26422 193.3
[M+K]+ 336.19356 177.5
[M+H-H2O]+ 280.22766 172.3
[M+HCOO]- 342.22860 198.2
[M+CH3COO]- 356.24425 206.2
[M+Na-2H]- 318.20507 177.6
[M]+ 297.22985 182.6
[M]- 297.23095 182.6
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