CID 77098

Santoflex b

Structural Information

Molecular Formula
C18H19N
SMILES
CC1=CC(NC2=C1C=C(C=C2)C3=CC=CC=C3)(C)C
InChI
InChI=1S/C18H19N/c1-13-12-18(2,3)19-17-10-9-15(11-16(13)17)14-7-5-4-6-8-14/h4-12,19H,1-3H3
InChIKey
XKBGEVHKVFIMLY-UHFFFAOYSA-N
Compound name
2,2,4-trimethyl-6-phenyl-1H-quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

414
Patents

249.15175 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.15903 159.5
[M+Na]+ 272.14097 168.4
[M-H]- 248.14447 164.7
[M+NH4]+ 267.18557 178.1
[M+K]+ 288.11491 162.1
[M+H-H2O]+ 232.14901 151.5
[M+HCOO]- 294.14995 178.2
[M+CH3COO]- 308.16560 171.3
[M+Na-2H]- 270.12642 165.9
[M]+ 249.15120 157.4
[M]- 249.15230 157.4
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