CID 767161

2-(4-(2,5-dimethyl-1h-pyrrol-1-yl)phenyl)acetic acid

Structural Information

Molecular Formula
C14H15NO2
SMILES
CC1=CC=C(N1C2=CC=C(C=C2)CC(=O)O)C
InChI
InChI=1S/C14H15NO2/c1-10-3-4-11(2)15(10)13-7-5-12(6-8-13)9-14(16)17/h3-8H,9H2,1-2H3,(H,16,17)
InChIKey
OJKIUURDWZWFAM-UHFFFAOYSA-N
Compound name
2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2
Patents

229.11028 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.11756 151.0
[M+Na]+ 252.09950 159.9
[M-H]- 228.10300 155.9
[M+NH4]+ 247.14410 169.2
[M+K]+ 268.07344 156.2
[M+H-H2O]+ 212.10754 144.2
[M+HCOO]- 274.10848 173.1
[M+CH3COO]- 288.12413 189.5
[M+Na-2H]- 250.08495 152.9
[M]+ 229.10973 152.3
[M]- 229.11083 152.3
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