CID 206054

Brn 0428918

Structural Information

Molecular Formula
C19H25NO3
SMILES
CC1=CC(=C(N1C2=CC=C(C=C2)OCCC(C)C)C)CC(=O)O
InChI
InChI=1S/C19H25NO3/c1-13(2)9-10-23-18-7-5-17(6-8-18)20-14(3)11-16(15(20)4)12-19(21)22/h5-8,11,13H,9-10,12H2,1-4H3,(H,21,22)
InChIKey
YXZHLIXFFCRSIZ-UHFFFAOYSA-N
Compound name
2-[2,5-dimethyl-1-[4-(3-methylbutoxy)phenyl]pyrrol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.18344 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.19072 176.6
[M+Na]+ 338.17266 183.7
[M-H]- 314.17616 181.1
[M+NH4]+ 333.21726 191.4
[M+K]+ 354.14660 180.0
[M+H-H2O]+ 298.18070 169.0
[M+HCOO]- 360.18164 196.1
[M+CH3COO]- 374.19729 208.6
[M+Na-2H]- 336.15811 174.0
[M]+ 315.18289 180.9
[M]- 315.18399 180.9
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.