CID 470214

Nsc643425

Structural Information

Molecular Formula
C14H13NO4
SMILES
C1C=CC2C1C(C(=O)N2O)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C14H13NO4/c16-13-12(10-2-1-3-11(10)15(13)19)8-4-6-9(7-5-8)14(17)18/h1,3-7,10-12,19H,2H2,(H,17,18)
InChIKey
IBJUNFZFIQHTSG-UHFFFAOYSA-N
Compound name
4-(1-hydroxy-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]pyrrol-3-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.08447 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.09175 156.5
[M+Na]+ 282.07369 164.8
[M-H]- 258.07719 161.1
[M+NH4]+ 277.11829 175.3
[M+K]+ 298.04763 161.0
[M+H-H2O]+ 242.08173 151.0
[M+HCOO]- 304.08267 175.2
[M+CH3COO]- 318.09832 190.5
[M+Na-2H]- 280.05914 155.9
[M]+ 259.08392 155.4
[M]- 259.08502 155.4
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.