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
1
Annotation Hits

0
References

4299
Patents

277.1638 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.17108 164.1
[M+Na]+ 300.15302 171.3
[M-H]- 276.15652 174.0
[M+NH4]+ 295.19762 183.7
[M+K]+ 316.12696 167.4
[M+H-H2O]+ 260.16106 156.3
[M+HCOO]- 322.16200 183.5
[M+CH3COO]- 336.17765 176.2
[M+Na-2H]- 298.13847 166.2
[M]+ 277.16325 162.0
[M]- 277.16435 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.