CID 949786

1-cyclohexyl-2,5-dimethyl-1h-pyrrole-3-carboxylic acid

Structural Information

Molecular Formula
C13H19NO2
SMILES
CC1=CC(=C(N1C2CCCCC2)C)C(=O)O
InChI
InChI=1S/C13H19NO2/c1-9-8-12(13(15)16)10(2)14(9)11-6-4-3-5-7-11/h8,11H,3-7H2,1-2H3,(H,15,16)
InChIKey
AAVGWKKJNWJABL-UHFFFAOYSA-N
Compound name
1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

221.14159 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.148866 151.5
[M+Na]+ 244.130808 157.7
[M-H]- 220.134314 155.4
[M+NH4]+ 239.175413 169.8
[M+K]+ 260.104748 154.8
[M+H-H2O]+ 204.138850 144.9
[M+HCOO]- 266.139791 169.5
[M+CH3COO]- 280.155441 187.6
[M+Na-2H]- 242.116256 150.9
[M]+ 221.14104142 148.1
[M]- 221.14213858 148.1
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