CID 45791580

4-acetyl-5-methyl-3-propyl-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C11H15NO3
SMILES
CCCC1=C(NC(=C1C(=O)C)C)C(=O)O
InChI
InChI=1S/C11H15NO3/c1-4-5-8-9(7(3)13)6(2)12-10(8)11(14)15/h12H,4-5H2,1-3H3,(H,14,15)
InChIKey
DAQAQWGFAZEZLJ-UHFFFAOYSA-N
Compound name
4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

209.1052 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.11248 146.5
[M+Na]+ 232.09442 154.7
[M-H]- 208.09792 146.7
[M+NH4]+ 227.13902 164.9
[M+K]+ 248.06836 152.0
[M+H-H2O]+ 192.10246 141.1
[M+HCOO]- 254.10340 165.8
[M+CH3COO]- 268.11905 184.5
[M+Na-2H]- 230.07987 145.9
[M]+ 209.10465 147.3
[M]- 209.10575 147.3
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

patents stripe