CID 3039299

Brn 0403069

Structural Information

Molecular Formula
C14H21NO2
SMILES
CC1=CC(=C(N1C2CCCCC2)C)CC(=O)O
InChI
InChI=1S/C14H21NO2/c1-10-8-12(9-14(16)17)11(2)15(10)13-6-4-3-5-7-13/h8,13H,3-7,9H2,1-2H3,(H,16,17)
InChIKey
LGBZFQSZZGDJHR-UHFFFAOYSA-N
Compound name
2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.15723 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.16451 156.1
[M+Na]+ 258.14645 161.8
[M-H]- 234.14995 159.8
[M+NH4]+ 253.19105 173.8
[M+K]+ 274.12039 158.7
[M+H-H2O]+ 218.15449 149.3
[M+HCOO]- 280.15543 173.7
[M+CH3COO]- 294.17108 190.6
[M+Na-2H]- 256.13190 154.9
[M]+ 235.15668 153.0
[M]- 235.15778 153.0
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

No patent data available for this compound.