CID 2394026

9-oxo-1h,2h,3h,9h-pyrrolo[2,1-b]quinazoline-6-carboxylic acid

Structural Information

Molecular Formula
C12H10N2O3
SMILES
C1CC2=NC3=C(C=CC(=C3)C(=O)O)C(=O)N2C1
InChI
InChI=1S/C12H10N2O3/c15-11-8-4-3-7(12(16)17)6-9(8)13-10-2-1-5-14(10)11/h3-4,6H,1-2,5H2,(H,16,17)
InChIKey
OAPMUFFGYRXTNL-UHFFFAOYSA-N
Compound name
9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

230.06914 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.076416 147.2
[M+Na]+ 253.058358 157.3
[M-H]- 229.061864 149.3
[M+NH4]+ 248.102963 165.8
[M+K]+ 269.032298 153.3
[M+H-H2O]+ 213.066400 140.3
[M+HCOO]- 275.067341 165.6
[M+CH3COO]- 289.082991 159.8
[M+Na-2H]- 251.043806 152.6
[M]+ 230.06859142 147.7
[M]- 230.06968858 147.7
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