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

6
Patents

139.06332 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.070596 127.8
[M+Na]+ 162.052538 136.0
[M-H]- 138.056044 127.8
[M+NH4]+ 157.097143 148.7
[M+K]+ 178.026478 133.9
[M+H-H2O]+ 122.060580 122.5
[M+HCOO]- 184.061521 149.1
[M+CH3COO]- 198.077171 167.8
[M+Na-2H]- 160.037986 131.8
[M]+ 139.06277142 126.3
[M]- 139.06386858 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