CID 2736289

306936-15-2

Structural Information

Molecular Formula
C13H14N2O2
SMILES
CC1=CC(=C(N1CC2=CC=NC=C2)C)C(=O)O
InChI
InChI=1S/C13H14N2O2/c1-9-7-12(13(16)17)10(2)15(9)8-11-3-5-14-6-4-11/h3-7H,8H2,1-2H3,(H,16,17)
InChIKey
IHQUENCAKSKBOG-UHFFFAOYSA-N
Compound name
2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

48
Patents

230.10553 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.112806 151.0
[M+Na]+ 253.094748 160.3
[M-H]- 229.098254 154.6
[M+NH4]+ 248.139353 167.8
[M+K]+ 269.068688 156.6
[M+H-H2O]+ 213.102790 143.4
[M+HCOO]- 275.103731 172.1
[M+CH3COO]- 289.119381 189.2
[M+Na-2H]- 251.080196 153.3
[M]+ 230.10498142 152.5
[M]- 230.10607858 152.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe