CID 20461231

37392-55-5

Structural Information

Molecular Formula
C8H11NO2
SMILES
CC1=CC=C(N1)CCC(=O)O
InChI
InChI=1S/C8H11NO2/c1-6-2-3-7(9-6)4-5-8(10)11/h2-3,9H,4-5H2,1H3,(H,10,11)
InChIKey
XFBNCGGCZFLTBF-UHFFFAOYSA-N
Compound name
3-(5-methyl-1H-pyrrol-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

153.07898 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.08626 132.5
[M+Na]+ 176.06820 140.2
[M-H]- 152.07170 132.3
[M+NH4]+ 171.11280 152.7
[M+K]+ 192.04214 137.8
[M+H-H2O]+ 136.07624 126.9
[M+HCOO]- 198.07718 153.4
[M+CH3COO]- 212.09283 170.9
[M+Na-2H]- 174.05365 135.9
[M]+ 153.07843 131.3
[M]- 153.07953 131.3
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

No patent data available for this compound.