CID 2734713

(3as)-1-methyl-3,3-diphenyl-hexahydropyrrolo[1,2-c][1,3,2]oxazaborole

Structural Information

Molecular Formula
C18H20BNO
SMILES
B1(N2CCC[C@H]2C(O1)(C3=CC=CC=C3)C4=CC=CC=C4)C
InChI
InChI=1S/C18H20BNO/c1-19-20-14-8-13-17(20)18(21-19,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-12,17H,8,13-14H2,1H3/t17-/m0/s1
InChIKey
VMKAFJQFKBASMU-KRWDZBQOSA-N
Compound name
(3aS)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4311
Patents

277.1638 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.171076 164.1
[M+Na]+ 300.153018 171.3
[M-H]- 276.156524 174.0
[M+NH4]+ 295.197623 183.7
[M+K]+ 316.126958 167.4
[M+H-H2O]+ 260.161060 156.3
[M+HCOO]- 322.162001 183.5
[M+CH3COO]- 336.177651 176.2
[M+Na-2H]- 298.138466 166.2
[M]+ 277.16325142 162.0
[M]- 277.16434858 162.0
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