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
1
Annotation Hits

8
References

139
Patents

181.0739 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.08118 137.1
[M+Na]+ 204.06312 146.3
[M-H]- 180.06662 137.7
[M+NH4]+ 199.10772 156.7
[M+K]+ 220.03706 144.0
[M+H-H2O]+ 164.07116 132.1
[M+HCOO]- 226.07210 157.1
[M+CH3COO]- 240.08775 178.5
[M+Na-2H]- 202.04857 137.6
[M]+ 181.07335 137.3
[M]- 181.07445 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

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