CID 42950070

2-{3a-methyl-1,5-dioxo-1h,2h,3h,3ah,4h,5h-pyrrolo[1,2-a]quinazolin-4-yl}acetic acid

Structural Information

Molecular Formula
C14H14N2O4
SMILES
CC12CCC(=O)N1C3=CC=CC=C3C(=O)N2CC(=O)O
InChI
InChI=1S/C14H14N2O4/c1-14-7-6-11(17)16(14)10-5-3-2-4-9(10)13(20)15(14)8-12(18)19/h2-5H,6-8H2,1H3,(H,18,19)
InChIKey
UZCYJZNYWPMFAB-UHFFFAOYSA-N
Compound name
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.09537 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.102646 160.1
[M+Na]+ 297.084588 169.3
[M-H]- 273.088094 161.6
[M+NH4]+ 292.129193 178.8
[M+K]+ 313.058528 165.4
[M+H-H2O]+ 257.092630 153.6
[M+HCOO]- 319.093571 175.1
[M+CH3COO]- 333.109221 196.5
[M+Na-2H]- 295.070036 163.2
[M]+ 274.09482142 159.9
[M]- 274.09591858 159.9
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.