CID 3039302

42779-84-0

Structural Information

Molecular Formula
C15H17NO2
SMILES
CC1=CC=C(C=C1)N2C(=CC(=C2C)CC(=O)O)C
InChI
InChI=1S/C15H17NO2/c1-10-4-6-14(7-5-10)16-11(2)8-13(12(16)3)9-15(17)18/h4-8H,9H2,1-3H3,(H,17,18)
InChIKey
UUVCVTSSMHFGDP-UHFFFAOYSA-N
Compound name
2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

243.12593 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.13321 156.8
[M+Na]+ 266.11515 170.0
[M+NH4]+ 261.15975 164.3
[M+K]+ 282.08909 165.5
[M-H]- 242.11865 159.4
[M+Na-2H]- 264.10060 163.0
[M]+ 243.12538 159.4
[M]- 243.12648 159.4
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

patents stripe