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

3
Patents

209.1052 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.112476 146.5
[M+Na]+ 232.094418 154.7
[M-H]- 208.097924 146.7
[M+NH4]+ 227.139023 164.9
[M+K]+ 248.068358 152.0
[M+H-H2O]+ 192.102460 141.1
[M+HCOO]- 254.103401 165.8
[M+CH3COO]- 268.119051 184.5
[M+Na-2H]- 230.079866 145.9
[M]+ 209.10465142 147.3
[M]- 209.10574858 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