CID 71310801

(s)-5-benzyl-2-mesityl-6,6-dimethyl-6,8-dihydro-5h-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-ium tetrafluoroborate

Structural Information

Molecular Formula
C23H28N3O
SMILES
CC1=CC(=C(C(=C1)C)N2C=[N+]3[C@H](C(OCC3=N2)(C)C)CC4=CC=CC=C4)C
InChI
InChI=1S/C23H28N3O/c1-16-11-17(2)22(18(3)12-16)26-15-25-20(13-19-9-7-6-8-10-19)23(4,5)27-14-21(25)24-26/h6-12,15,20H,13-14H2,1-5H3/q+1/t20-/m0/s1
InChIKey
PEAPBLXOZOPHTK-FQEVSTJZSA-N
Compound name
(5S)-5-benzyl-6,6-dimethyl-2-(2,4,6-trimethylphenyl)-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.22324 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.23052 194.6
[M+Na]+ 385.21246 204.1
[M-H]- 361.21596 202.7
[M+NH4]+ 380.25706 206.7
[M+K]+ 401.18640 193.1
[M+H-H2O]+ 345.22050 186.1
[M+HCOO]- 407.22144 209.6
[M+CH3COO]- 421.23709 213.0
[M+Na-2H]- 383.19791 197.4
[M]+ 362.22269 195.5
[M]- 362.22379 195.5
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

No patent data available for this compound.