CID 42937511

1000930-76-6

Structural Information

Molecular Formula
C14H20N2O2
SMILES
CC1=CC(=C(N1C2CN3CCC2CC3)C)C(=O)O
InChI
InChI=1S/C14H20N2O2/c1-9-7-12(14(17)18)10(2)16(9)13-8-15-5-3-11(13)4-6-15/h7,11,13H,3-6,8H2,1-2H3,(H,17,18)
InChIKey
KAHMWPLCHVMYEH-UHFFFAOYSA-N
Compound name
1-(1-azabicyclo[2.2.2]octan-3-yl)-2,5-dimethylpyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.15248 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.15976 158.2
[M+Na]+ 271.14170 163.4
[M-H]- 247.14520 154.5
[M+NH4]+ 266.18630 178.7
[M+K]+ 287.11564 160.0
[M+H-H2O]+ 231.14974 152.3
[M+HCOO]- 293.15068 166.3
[M+CH3COO]- 307.16633 167.3
[M+Na-2H]- 269.12715 162.8
[M]+ 248.15193 159.3
[M]- 248.15303 159.3
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.