CID 4962334

852706-19-5

Structural Information

Molecular Formula
C19H16N2O4
SMILES
C1CC2(N(C(=O)C3=CC=CC=C3N2C1=O)CC4=CC=CC=C4)C(=O)O
InChI
InChI=1S/C19H16N2O4/c22-16-10-11-19(18(24)25)20(12-13-6-2-1-3-7-13)17(23)14-8-4-5-9-15(14)21(16)19/h1-9H,10-12H2,(H,24,25)
InChIKey
MTCHGDJCSLRYII-UHFFFAOYSA-N
Compound name
4-benzyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.111 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.11828 177.6
[M+Na]+ 359.10022 185.8
[M-H]- 335.10372 182.1
[M+NH4]+ 354.14482 193.1
[M+K]+ 375.07416 180.4
[M+H-H2O]+ 319.10826 168.8
[M+HCOO]- 381.10920 192.2
[M+CH3COO]- 395.12485 187.5
[M+Na-2H]- 357.08567 180.1
[M]+ 336.11045 176.4
[M]- 336.11155 176.4
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

No patent data available for this compound.