CID 206066

Brn 0418815

Structural Information

Molecular Formula
C17H21NO2
SMILES
CC1=CC(=C(C(=C1)C)N2C(=CC(=C2C)CC(=O)O)C)C
InChI
InChI=1S/C17H21NO2/c1-10-6-11(2)17(12(3)7-10)18-13(4)8-15(14(18)5)9-16(19)20/h6-8H,9H2,1-5H3,(H,19,20)
InChIKey
LFRPOGIEKIVJQI-UHFFFAOYSA-N
Compound name
2-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.15723 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.16451 162.8
[M+Na]+ 294.14645 173.1
[M-H]- 270.14995 168.3
[M+NH4]+ 289.19105 180.2
[M+K]+ 310.12039 168.8
[M+H-H2O]+ 254.15449 156.4
[M+HCOO]- 316.15543 183.8
[M+CH3COO]- 330.17108 202.2
[M+Na-2H]- 292.13190 161.1
[M]+ 271.15668 166.4
[M]- 271.15778 166.4
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.