CID 4413147

2-[(butylamino)carbonyl]cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C12H21NO3
SMILES
CCCCNC(=O)C1CCCCC1C(=O)O
InChI
InChI=1S/C12H21NO3/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)12(15)16/h9-10H,2-8H2,1H3,(H,13,14)(H,15,16)
InChIKey
PSXSDJFHXYJJFU-UHFFFAOYSA-N
Compound name
2-(butylcarbamoyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

227.15215 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.159426 154.4
[M+Na]+ 250.141368 157.1
[M-H]- 226.144874 155.3
[M+NH4]+ 245.185973 171.2
[M+K]+ 266.115308 155.5
[M+H-H2O]+ 210.149410 148.2
[M+HCOO]- 272.150351 172.2
[M+CH3COO]- 286.166001 190.5
[M+Na-2H]- 248.126816 154.7
[M]+ 227.15160142 150.4
[M]- 227.15269858 150.4
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