CID 3018854

1,4-dimethyl-1h-pyrrole-2-acetic acid

Structural Information

Molecular Formula
C8H11NO2
SMILES
CC1=CN(C(=C1)CC(=O)O)C
InChI
InChI=1S/C8H11NO2/c1-6-3-7(4-8(10)11)9(2)5-6/h3,5H,4H2,1-2H3,(H,10,11)
InChIKey
JYLBSWKLEBNIFH-UHFFFAOYSA-N
Compound name
2-(1,4-dimethylpyrrol-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

153.07898 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.086256 130.8
[M+Na]+ 176.068198 140.0
[M-H]- 152.071704 132.4
[M+NH4]+ 171.112803 152.2
[M+K]+ 192.042138 138.5
[M+H-H2O]+ 136.076240 125.4
[M+HCOO]- 198.077181 153.3
[M+CH3COO]- 212.092831 174.6
[M+Na-2H]- 174.053646 134.1
[M]+ 153.07843142 132.0
[M]- 153.07952858 132.0
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

patents stripe