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]+ 222.14887 151.5
[M+Na]+ 244.13081 157.7
[M-H]- 220.13431 155.4
[M+NH4]+ 239.17541 169.8
[M+K]+ 260.10475 154.8
[M+H-H2O]+ 204.13885 144.9
[M+HCOO]- 266.13979 169.5
[M+CH3COO]- 280.15544 187.6
[M+Na-2H]- 242.11626 150.9
[M]+ 221.14104 148.1
[M]- 221.14214 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