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]+ 261.10005 161.0
[M+Na]+ 283.08199 169.6
[M-H]- 259.08549 163.5
[M+NH4]+ 278.12659 179.6
[M+K]+ 299.05593 168.2
[M+H-H2O]+ 243.09003 155.7
[M+HCOO]- 305.09097 173.3
[M+CH3COO]- 319.10662 191.7
[M+Na-2H]- 281.06744 162.6
[M]+ 260.09222 165.3
[M]- 260.09332 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.