CID 12416647

3-(1-methyl-1h-pyrrol-2-yl)propanoic acid

Structural Information

Molecular Formula
C8H11NO2
SMILES
CN1C=CC=C1CCC(=O)O
InChI
InChI=1S/C8H11NO2/c1-9-6-2-3-7(9)4-5-8(10)11/h2-3,6H,4-5H2,1H3,(H,10,11)
InChIKey
XSAZQIFVNCTKEU-UHFFFAOYSA-N
Compound name
3-(1-methylpyrrol-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
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 131.6
[M+Na]+ 176.068198 139.8
[M-H]- 152.071704 132.8
[M+NH4]+ 171.112803 152.6
[M+K]+ 192.042138 138.3
[M+H-H2O]+ 136.076240 125.8
[M+HCOO]- 198.077181 154.1
[M+CH3COO]- 212.092831 173.5
[M+Na-2H]- 174.053646 135.6
[M]+ 153.07843142 132.4
[M]- 153.07952858 132.4
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