CID 19369784

Schembl7496504

Structural Information

Molecular Formula
C21H20F3N3O3
SMILES
CC1=C(C=CC(=C1)O)N2CCC3=C2C4=C(C(=CC=C4)OC(F)(F)F)N=C3NCCO
InChI
InChI=1S/C21H20F3N3O3/c1-12-11-13(29)5-6-16(12)27-9-7-15-19(27)14-3-2-4-17(30-21(22,23)24)18(14)26-20(15)25-8-10-28/h2-6,11,28-29H,7-10H2,1H3,(H,25,26)
InChIKey
GGMKFKAZYCZEKA-UHFFFAOYSA-N
Compound name
4-[4-(2-hydroxyethylamino)-6-(trifluoromethoxy)-2,3-dihydropyrrolo[3,2-c]quinolin-1-yl]-3-methylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

419.1457 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.15298 198.3
[M+Na]+ 442.13492 207.0
[M-H]- 418.13842 198.4
[M+NH4]+ 437.17952 208.4
[M+K]+ 458.10886 199.9
[M+H-H2O]+ 402.14296 187.1
[M+HCOO]- 464.14390 209.9
[M+CH3COO]- 478.15955 225.5
[M+Na-2H]- 440.12037 199.8
[M]+ 419.14515 196.4
[M]- 419.14625 196.4
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

patents stripe