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]+ 228.15943 154.4
[M+Na]+ 250.14137 157.1
[M-H]- 226.14487 155.3
[M+NH4]+ 245.18597 171.2
[M+K]+ 266.11531 155.5
[M+H-H2O]+ 210.14941 148.2
[M+HCOO]- 272.15035 172.2
[M+CH3COO]- 286.16600 190.5
[M+Na-2H]- 248.12682 154.7
[M]+ 227.15160 150.4
[M]- 227.15270 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