CID 146082535

Rac-tert-butyl (3ar,6as)-3-(chloromethyl)-3ah,4h,5h,6h,6ah-pyrrolo[3,4-d][1,2]oxazole-5-carboxylate

Structural Information

Molecular Formula
C11H17ClN2O3
SMILES
CC(C)(C)OC(=O)N1C[C@@H]2[C@H](C1)ON=C2CCl
InChI
InChI=1S/C11H17ClN2O3/c1-11(2,3)16-10(15)14-5-7-8(4-12)13-17-9(7)6-14/h7,9H,4-6H2,1-3H3/t7-,9-/m0/s1
InChIKey
XDGFUHWXYGVEPB-CBAPKCEASA-N
Compound name
tert-butyl (3aS,6aR)-3-(chloromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.09277 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.100046 161.0
[M+Na]+ 283.081988 169.6
[M-H]- 259.085494 163.5
[M+NH4]+ 278.126593 179.6
[M+K]+ 299.055928 168.2
[M+H-H2O]+ 243.090030 155.7
[M+HCOO]- 305.090971 173.3
[M+CH3COO]- 319.106621 191.7
[M+Na-2H]- 281.067436 162.6
[M]+ 260.09222142 165.3
[M]- 260.09331858 165.3
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.