CID 21948

6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

Structural Information

Molecular Formula
C12H19NO3
SMILES
CCN(CC)C(=O)C1CC=CCC1C(=O)O
InChI
InChI=1S/C12H19NO3/c1-3-13(4-2)11(14)9-7-5-6-8-10(9)12(15)16/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKey
FVZDUKGVISGJCQ-UHFFFAOYSA-N
Compound name
6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

225.13649 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.143766 152.3
[M+Na]+ 248.125708 156.1
[M-H]- 224.129214 155.1
[M+NH4]+ 243.170313 169.8
[M+K]+ 264.099648 155.8
[M+H-H2O]+ 208.133750 145.9
[M+HCOO]- 270.134691 172.0
[M+CH3COO]- 284.150341 193.5
[M+Na-2H]- 246.111156 152.8
[M]+ 225.13594142 151.0
[M]- 225.13703858 151.0
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

patents stripe