CID 2803255

Ns00017798

Structural Information

Molecular Formula
C12H15NO3
SMILES
C#CC1(CCCCC1)NC(=O)C=CC(=O)O
InChI
InChI=1S/C12H15NO3/c1-2-12(8-4-3-5-9-12)13-10(14)6-7-11(15)16/h1,6-7H,3-5,8-9H2,(H,13,14)(H,15,16)
InChIKey
CWRBXSRDUSNQMM-UHFFFAOYSA-N
Compound name
4-[(1-ethynylcyclohexyl)amino]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

221.1052 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.112476 154.6
[M+Na]+ 244.094418 161.2
[M-H]- 220.097924 154.8
[M+NH4]+ 239.139023 171.3
[M+K]+ 260.068358 156.5
[M+H-H2O]+ 204.102460 143.7
[M+HCOO]- 266.103401 167.5
[M+CH3COO]- 280.119051 193.3
[M+Na-2H]- 242.079866 156.0
[M]+ 221.10465142 144.4
[M]- 221.10574858 144.4
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.