CID 28284408

1040713-41-4

Structural Information

Molecular Formula
C12H9NO4
SMILES
C1=CN(C=C1)C2=C(C=CC(=C2)C(=O)O)C(=O)O
InChI
InChI=1S/C12H9NO4/c14-11(15)8-3-4-9(12(16)17)10(7-8)13-5-1-2-6-13/h1-7H,(H,14,15)(H,16,17)
InChIKey
LXZZEAZJBAQLLB-UHFFFAOYSA-N
Compound name
2-pyrrol-1-ylterephthalic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

231.05316 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.060436 147.7
[M+Na]+ 254.042378 155.6
[M-H]- 230.045884 151.2
[M+NH4]+ 249.086983 164.3
[M+K]+ 270.016318 152.7
[M+H-H2O]+ 214.050420 140.9
[M+HCOO]- 276.051361 168.4
[M+CH3COO]- 290.067011 184.2
[M+Na-2H]- 252.027826 149.7
[M]+ 231.05261142 147.5
[M]- 231.05370858 147.5
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