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]+ 210.14887 148.8
[M+Na]+ 232.13081 156.5
[M-H]- 208.13431 150.3
[M+NH4]+ 227.17541 168.1
[M+K]+ 248.10475 155.0
[M+H-H2O]+ 192.13885 143.7
[M+HCOO]- 254.13979 167.4
[M+CH3COO]- 268.15544 187.3
[M+Na-2H]- 230.11626 149.8
[M]+ 209.14104 150.3
[M]- 209.14214 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.