CID 3009648

Methyl (6r,9as)-11-bromo-6,9a-dimethyl-2-(trifluoromethyl)-4,5,5a,7,8,9-hexahydro-3h-naphtho[2,1-e]benzimidazole-6-carboxylate

Structural Information

Molecular Formula
C20H22BrF3N2O2
SMILES
C[C@]12CCC[C@@](C1CCC3=C4C(=C(C=C23)Br)N=C(N4)C(F)(F)F)(C)C(=O)OC
InChI
InChI=1S/C20H22BrF3N2O2/c1-18-7-4-8-19(2,17(27)28-3)13(18)6-5-10-11(18)9-12(21)15-14(10)25-16(26-15)20(22,23)24/h9,13H,4-8H2,1-3H3,(H,25,26)/t13?,18-,19-/m1/s1
InChIKey
QXTVUIUSGZXUJD-GFWLXOEUSA-N
Compound name
methyl (6R,9aS)-11-bromo-6,9a-dimethyl-2-(trifluoromethyl)-4,5,5a,7,8,9-hexahydro-3H-naphtho[2,1-e]benzimidazole-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.08167 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.08895 206.1
[M+Na]+ 481.07089 218.5
[M-H]- 457.07439 207.4
[M+NH4]+ 476.11549 224.4
[M+K]+ 497.04483 205.0
[M+H-H2O]+ 441.07893 203.4
[M+HCOO]- 503.07987 211.6
[M+CH3COO]- 517.09552 215.3
[M+Na-2H]- 479.05634 208.3
[M]+ 458.08112 220.9
[M]- 458.08222 220.9
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

No patent data available for this compound.