CID 53442770

3-ethyl-5-methyl-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C8H11NO2
SMILES
CCC1=C(NC(=C1)C)C(=O)O
InChI
InChI=1S/C8H11NO2/c1-3-6-4-5(2)9-7(6)8(10)11/h4,9H,3H2,1-2H3,(H,10,11)
InChIKey
URMSWYHCRTYQJT-UHFFFAOYSA-N
Compound name
3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

153.07898 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.086256 131.8
[M+Na]+ 176.068198 140.5
[M-H]- 152.071704 132.0
[M+NH4]+ 171.112803 152.4
[M+K]+ 192.042138 138.1
[M+H-H2O]+ 136.076240 126.6
[M+HCOO]- 198.077181 152.7
[M+CH3COO]- 212.092831 172.1
[M+Na-2H]- 174.053646 134.6
[M]+ 153.07843142 131.0
[M]- 153.07952858 131.0
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.