CID 21945923

4-ethyl-1h-pyrrole-3-carboxylic acid

Structural Information

Molecular Formula
C7H9NO2
SMILES
CCC1=CNC=C1C(=O)O
InChI
InChI=1S/C7H9NO2/c1-2-5-3-8-4-6(5)7(9)10/h3-4,8H,2H2,1H3,(H,9,10)
InChIKey
JCWLQJLPCFWKMW-UHFFFAOYSA-N
Compound name
4-ethyl-1H-pyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

139.06332 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.07060 127.8
[M+Na]+ 162.05254 136.0
[M-H]- 138.05604 127.8
[M+NH4]+ 157.09714 148.7
[M+K]+ 178.02648 133.9
[M+H-H2O]+ 122.06058 122.5
[M+HCOO]- 184.06152 149.1
[M+CH3COO]- 198.07717 167.8
[M+Na-2H]- 160.03799 131.8
[M]+ 139.06277 126.3
[M]- 139.06387 126.3
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