CID 736491

1,2,5-trimethyl-1h-pyrrole-3-carboxylic acid

Structural Information

Molecular Formula
C8H11NO2
SMILES
CC1=CC(=C(N1C)C)C(=O)O
InChI
InChI=1S/C8H11NO2/c1-5-4-7(8(10)11)6(2)9(5)3/h4H,1-3H3,(H,10,11)
InChIKey
JTEBLTWGSAXWEE-UHFFFAOYSA-N
Compound name
1,2,5-trimethylpyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

176
Patents

153.07898 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.086256 129.8
[M+Na]+ 176.068198 140.0
[M-H]- 152.071704 131.9
[M+NH4]+ 171.112803 151.6
[M+K]+ 192.042138 138.5
[M+H-H2O]+ 136.076240 124.9
[M+HCOO]- 198.077181 152.3
[M+CH3COO]- 212.092831 175.8
[M+Na-2H]- 174.053646 132.6
[M]+ 153.07843142 131.4
[M]- 153.07952858 131.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe