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

1
Patents

181.0739 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.081176 139.0
[M+Na]+ 204.063118 146.0
[M-H]- 180.066624 138.9
[M+NH4]+ 199.107723 157.8
[M+K]+ 220.037058 144.2
[M+H-H2O]+ 164.071160 133.4
[M+HCOO]- 226.072101 158.0
[M+CH3COO]- 240.087751 177.0
[M+Na-2H]- 202.048566 139.5
[M]+ 181.07335142 137.7
[M]- 181.07444858 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

patents stripe