CID 62314694

874496-74-9

Structural Information

Molecular Formula
C8H11NO2
SMILES
CC(C)C1=CNC=C1C(=O)O
InChI
InChI=1S/C8H11NO2/c1-5(2)6-3-9-4-7(6)8(10)11/h3-5,9H,1-2H3,(H,10,11)
InChIKey
QCEFVFJIAIAKAD-UHFFFAOYSA-N
Compound name
4-propan-2-yl-1H-pyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

153.07898 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.086256 132.7
[M+Na]+ 176.068198 140.2
[M-H]- 152.071704 132.7
[M+NH4]+ 171.112803 152.9
[M+K]+ 192.042138 138.3
[M+H-H2O]+ 136.076240 127.3
[M+HCOO]- 198.077181 152.7
[M+CH3COO]- 212.092831 171.8
[M+Na-2H]- 174.053646 134.9
[M]+ 153.07843142 130.9
[M]- 153.07952858 130.9
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