CID 505861

3-[2-hydroxyethyl(methyl)amino]-8-(trifluoromethoxy)indolo[2,1-b]quinazoline-6,12-dione

Structural Information

Molecular Formula
C19H14F3N3O4
SMILES
CN(CCO)C1=CC2=C(C=C1)C(=O)N3C4=C(C=C(C=C4)OC(F)(F)F)C(=O)C3=N2
InChI
InChI=1S/C19H14F3N3O4/c1-24(6-7-26)10-2-4-12-14(8-10)23-17-16(27)13-9-11(29-19(20,21)22)3-5-15(13)25(17)18(12)28/h2-5,8-9,26H,6-7H2,1H3
InChIKey
KLIQASAOKOFSFP-UHFFFAOYSA-N
Compound name
3-[2-hydroxyethyl(methyl)amino]-8-(trifluoromethoxy)indolo[2,1-b]quinazoline-6,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

405.09363 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.10091 191.8
[M+Na]+ 428.08285 203.0
[M-H]- 404.08635 192.8
[M+NH4]+ 423.12745 204.7
[M+K]+ 444.05679 197.7
[M+H-H2O]+ 388.09089 181.0
[M+HCOO]- 450.09183 206.2
[M+CH3COO]- 464.10748 227.3
[M+Na-2H]- 426.06830 195.6
[M]+ 405.09308 194.7
[M]- 405.09418 194.7
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.