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]+ 288.123026 165.0
[M+Na]+ 310.104968 173.0
[M-H]- 286.108474 168.6
[M+NH4]+ 305.149573 180.0
[M+K]+ 326.078908 169.3
[M+H-H2O]+ 270.113010 158.1
[M+HCOO]- 332.113951 184.4
[M+CH3COO]- 346.129601 198.7
[M+Na-2H]- 308.090416 163.6
[M]+ 287.11520142 167.1
[M]- 287.11629858 167.1
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.