CID 206104

42866-02-4

Structural Information

Molecular Formula
C16H19NO2
SMILES
CC1=CC(=CC(=C1)N2C(=CC(=C2C)CC(=O)O)C)C
InChI
InChI=1S/C16H19NO2/c1-10-5-11(2)7-15(6-10)17-12(3)8-14(13(17)4)9-16(18)19/h5-8H,9H2,1-4H3,(H,18,19)
InChIKey
KCKZRQBZOVWQSP-UHFFFAOYSA-N
Compound name
2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.14157 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.14885 159.0
[M+Na]+ 280.13079 168.8
[M-H]- 256.13429 164.3
[M+NH4]+ 275.17539 176.7
[M+K]+ 296.10473 164.7
[M+H-H2O]+ 240.13883 152.4
[M+HCOO]- 302.13977 180.3
[M+CH3COO]- 316.15542 198.0
[M+Na-2H]- 278.11624 158.4
[M]+ 257.14102 161.8
[M]- 257.14212 161.8
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.