CID 505787

Schembl12289879

Structural Information

Molecular Formula
C18H11IN2O4
SMILES
CCOC(=O)C1=CC2=C(C=C1)N3C(=NC4=C(C3=O)C=C(C=C4)I)C2=O
InChI
InChI=1S/C18H11IN2O4/c1-2-25-18(24)9-3-6-14-12(7-9)15(22)16-20-13-5-4-10(19)8-11(13)17(23)21(14)16/h3-8H,2H2,1H3
InChIKey
QRCKKUIEOHLLMU-UHFFFAOYSA-N
Compound name
ethyl 2-iodo-6,12-dioxoindolo[2,1-b]quinazoline-8-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

445.97635 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.98363 172.8
[M+Na]+ 468.96557 177.7
[M-H]- 444.96907 170.4
[M+NH4]+ 464.01017 184.1
[M+K]+ 484.93951 178.5
[M+H-H2O]+ 428.97361 161.2
[M+HCOO]- 490.97455 186.7
[M+CH3COO]- 504.99020 180.6
[M+Na-2H]- 466.95102 166.4
[M]+ 445.97580 176.0
[M]- 445.97690 176.0
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