CID 14836145

2-(2,5-dimethyl-1h-pyrrol-1-yl)acetic acid

Structural Information

Molecular Formula
C8H11NO2
SMILES
CC1=CC=C(N1CC(=O)O)C
InChI
InChI=1S/C8H11NO2/c1-6-3-4-7(2)9(6)5-8(10)11/h3-4H,5H2,1-2H3,(H,10,11)
InChIKey
ZLPZIWWWXMHLEK-UHFFFAOYSA-N
Compound name
2-(2,5-dimethylpyrrol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

153.07898 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.08626 130.8
[M+Na]+ 176.06820 140.0
[M-H]- 152.07170 132.4
[M+NH4]+ 171.11280 152.2
[M+K]+ 192.04214 138.5
[M+H-H2O]+ 136.07624 125.4
[M+HCOO]- 198.07718 153.3
[M+CH3COO]- 212.09283 174.6
[M+Na-2H]- 174.05365 134.1
[M]+ 153.07843 132.0
[M]- 153.07953 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

literature stripe

Patent stripe

patents stripe