CID 23160856

Quinofumelin

Structural Information

Molecular Formula
C20H16F2N2
SMILES
CC1(C(C2=CC=CC=C2C(=N1)C3=CC4=CC=CC=C4N=C3)(F)F)C
InChI
InChI=1S/C20H16F2N2/c1-19(2)20(21,22)16-9-5-4-8-15(16)18(24-19)14-11-13-7-3-6-10-17(13)23-12-14/h3-12H,1-2H3
InChIKey
SWTPIYGGSMJRTB-UHFFFAOYSA-N
Compound name
4,4-difluoro-3,3-dimethyl-1-quinolin-3-ylisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5553
Patents

322.12814 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.13542 177.5
[M+Na]+ 345.11736 189.3
[M-H]- 321.12086 181.2
[M+NH4]+ 340.16196 195.0
[M+K]+ 361.09130 181.6
[M+H-H2O]+ 305.12540 164.5
[M+HCOO]- 367.12634 192.8
[M+CH3COO]- 381.14199 188.0
[M+Na-2H]- 343.10281 184.5
[M]+ 322.12759 175.5
[M]- 322.12869 175.5
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