CID 63645163

1339230-23-7

Structural Information

Molecular Formula
C12H19NO2
SMILES
CC1=CC=C(N1C(C(=O)O)C(C)(C)C)C
InChI
InChI=1S/C12H19NO2/c1-8-6-7-9(2)13(8)10(11(14)15)12(3,4)5/h6-7,10H,1-5H3,(H,14,15)
InChIKey
MEWSBOFVAFUOJZ-UHFFFAOYSA-N
Compound name
2-(2,5-dimethylpyrrol-1-yl)-3,3-dimethylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

209.14159 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.148866 148.8
[M+Na]+ 232.130808 156.5
[M-H]- 208.134314 150.3
[M+NH4]+ 227.175413 168.1
[M+K]+ 248.104748 155.0
[M+H-H2O]+ 192.138850 143.7
[M+HCOO]- 254.139791 167.4
[M+CH3COO]- 268.155441 187.3
[M+Na-2H]- 230.116256 149.8
[M]+ 209.14104142 150.3
[M]- 209.14213858 150.3
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.