CID 2732147

Maybridge3_005694

Structural Information

Molecular Formula
C16H19NO3
SMILES
C1CCC(CC1)C2=CC=C(C=C2)NC(=O)C=CC(=O)O
InChI
InChI=1S/C16H19NO3/c18-15(10-11-16(19)20)17-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-12H,1-5H2,(H,17,18)(H,19,20)
InChIKey
GOBXBQHFWNAXEM-UHFFFAOYSA-N
Compound name
4-(4-cyclohexylanilino)-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

273.1365 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.143776 164.0
[M+Na]+ 296.125718 166.5
[M-H]- 272.129224 167.9
[M+NH4]+ 291.170323 178.3
[M+K]+ 312.099658 162.8
[M+H-H2O]+ 256.133760 156.3
[M+HCOO]- 318.134701 182.1
[M+CH3COO]- 332.150351 196.9
[M+Na-2H]- 294.111166 164.8
[M]+ 273.13595142 158.0
[M]- 273.13704858 158.0
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

No patent data available for this compound.