CID 10330888

2-[4-(pyrrol-1-ylmethyl)phenyl]acetic acid

Structural Information

Molecular Formula
C13H13NO2
SMILES
C1=CN(C=C1)CC2=CC=C(C=C2)CC(=O)O
InChI
InChI=1S/C13H13NO2/c15-13(16)9-11-3-5-12(6-4-11)10-14-7-1-2-8-14/h1-8H,9-10H2,(H,15,16)
InChIKey
OZNXAHAONBKPJO-UHFFFAOYSA-N
Compound name
2-[4-(pyrrol-1-ylmethyl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

215.09464 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.10192 147.4
[M+Na]+ 238.08386 154.7
[M-H]- 214.08736 151.6
[M+NH4]+ 233.12846 165.4
[M+K]+ 254.05780 151.2
[M+H-H2O]+ 198.09190 140.1
[M+HCOO]- 260.09284 169.7
[M+CH3COO]- 274.10849 184.1
[M+Na-2H]- 236.06931 151.0
[M]+ 215.09409 147.4
[M]- 215.09519 147.4
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

No patent data available for this compound.