CID 1090391

4-(2-formyl-1h-pyrrol-1-yl)benzoic acid

Structural Information

Molecular Formula
C12H9NO3
SMILES
C1=CN(C(=C1)C=O)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C12H9NO3/c14-8-11-2-1-7-13(11)10-5-3-9(4-6-10)12(15)16/h1-8H,(H,15,16)
InChIKey
GUXYMXAQOPCVLS-UHFFFAOYSA-N
Compound name
4-(2-formylpyrrol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

215.05824 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.065516 144.2
[M+Na]+ 238.047458 153.1
[M-H]- 214.050964 149.0
[M+NH4]+ 233.092063 162.4
[M+K]+ 254.021398 149.8
[M+H-H2O]+ 198.055500 137.3
[M+HCOO]- 260.056441 167.3
[M+CH3COO]- 274.072091 183.5
[M+Na-2H]- 236.032906 147.8
[M]+ 215.05769142 145.1
[M]- 215.05878858 145.1
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