CID 11154666

(r)-benzyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5h-pyrrolo[2,1-c][1,2,4]triazolium tetrafluoroborate

Structural Information

Molecular Formula
C19H17F3N3
SMILES
C1CC2=NN(C=[N+]2[C@H]1CC3=CC=CC=C3)C4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C19H17F3N3/c20-19(21,22)15-6-8-16(9-7-15)25-13-24-17(10-11-18(24)23-25)12-14-4-2-1-3-5-14/h1-9,13,17H,10-12H2/q+1/t17-/m1/s1
InChIKey
LQGWUWSAHRHEAA-QGZVFWFLSA-N
Compound name
(5R)-5-benzyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.13745 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.14473 181.2
[M+Na]+ 367.12667 190.0
[M-H]- 343.13017 184.9
[M+NH4]+ 362.17127 194.4
[M+K]+ 383.10061 177.6
[M+H-H2O]+ 327.13471 171.3
[M+HCOO]- 389.13565 195.9
[M+CH3COO]- 403.15130 203.6
[M+Na-2H]- 365.11212 184.1
[M]+ 344.13690 176.2
[M]- 344.13800 176.2
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.