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 155.1
[M+Na]+ 266.11515 164.4
[M-H]- 242.11865 160.2
[M+NH4]+ 261.15975 173.0
[M+K]+ 282.08909 160.5
[M+H-H2O]+ 226.12319 148.3
[M+HCOO]- 288.12413 176.8
[M+CH3COO]- 302.13978 193.7
[M+Na-2H]- 264.10060 155.7
[M]+ 243.12538 157.1
[M]- 243.12648 157.1
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

patents stripe