CID 43161986

4-(2-methylpropanoyl)-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C9H11NO3
SMILES
CC(C)C(=O)C1=CNC(=C1)C(=O)O
InChI
InChI=1S/C9H11NO3/c1-5(2)8(11)6-3-7(9(12)13)10-4-6/h3-5,10H,1-2H3,(H,12,13)
InChIKey
ZIKLYMPLUPYUGU-UHFFFAOYSA-N
Compound name
4-(2-methylpropanoyl)-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

181.0739 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.08118 139.0
[M+Na]+ 204.06312 146.0
[M-H]- 180.06662 138.9
[M+NH4]+ 199.10772 157.8
[M+K]+ 220.03706 144.2
[M+H-H2O]+ 164.07116 133.4
[M+HCOO]- 226.07210 158.0
[M+CH3COO]- 240.08775 177.0
[M+Na-2H]- 202.04857 139.5
[M]+ 181.07335 137.7
[M]- 181.07445 137.7
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.