CID 767148

5-(2,5-dimethyl-1h-pyrrol-1-yl)benzene-1,3-dicarboxylic acid

Structural Information

Molecular Formula
C14H13NO4
SMILES
CC1=CC=C(N1C2=CC(=CC(=C2)C(=O)O)C(=O)O)C
InChI
InChI=1S/C14H13NO4/c1-8-3-4-9(2)15(8)12-6-10(13(16)17)5-11(7-12)14(18)19/h3-7H,1-2H3,(H,16,17)(H,18,19)
InChIKey
CHAZFPQECCPFQK-UHFFFAOYSA-N
Compound name
5-(2,5-dimethylpyrrol-1-yl)benzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

259.08447 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.09175 155.7
[M+Na]+ 282.07369 164.6
[M-H]- 258.07719 159.7
[M+NH4]+ 277.11829 171.9
[M+K]+ 298.04763 161.3
[M+H-H2O]+ 242.08173 149.3
[M+HCOO]- 304.08267 175.8
[M+CH3COO]- 318.09832 192.8
[M+Na-2H]- 280.05914 155.4
[M]+ 259.08392 157.1
[M]- 259.08502 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

literature stripe

Patent stripe

patents stripe