CID 3039307

Brn 0422926

Structural Information

Molecular Formula
C16H17NO4
SMILES
CC1=CC(=C(N1C2=CC=C(C=C2)CC(=O)O)C)CC(=O)O
InChI
InChI=1S/C16H17NO4/c1-10-7-13(9-16(20)21)11(2)17(10)14-5-3-12(4-6-14)8-15(18)19/h3-7H,8-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKey
PEVYZSVVOUNIJU-UHFFFAOYSA-N
Compound name
2-[4-[3-(carboxymethyl)-2,5-dimethylpyrrol-1-yl]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.11575 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.12303 167.0
[M+Na]+ 310.10497 178.1
[M+NH4]+ 305.14957 172.3
[M+K]+ 326.07891 175.5
[M-H]- 286.10847 167.5
[M+Na-2H]- 308.09042 170.9
[M]+ 287.11520 168.4
[M]- 287.11630 168.4
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

No patent data available for this compound.