CID 223277

4-acetyl-3,5-dimethyl-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C9H11NO3
SMILES
CC1=C(NC(=C1C(=O)C)C)C(=O)O
InChI
InChI=1S/C9H11NO3/c1-4-7(6(3)11)5(2)10-8(4)9(12)13/h10H,1-3H3,(H,12,13)
InChIKey
SQFWNYAZHOVSPA-UHFFFAOYSA-N
Compound name
4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

143
Patents

181.0739 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.081176 137.1
[M+Na]+ 204.063118 146.3
[M-H]- 180.066624 137.7
[M+NH4]+ 199.107723 156.7
[M+K]+ 220.037058 144.0
[M+H-H2O]+ 164.071160 132.1
[M+HCOO]- 226.072101 157.1
[M+CH3COO]- 240.087751 178.5
[M+Na-2H]- 202.048566 137.6
[M]+ 181.07335142 137.3
[M]- 181.07444858 137.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe