CID 3534454

Schembl13779259

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.