CID 77174616

1214741-19-1

Structural Information

Molecular Formula
C11H15NO4
SMILES
CC(C)(C)[C@@H]1N2C(=O)CC[C@]2(C(=O)O1)C=O
InChI
InChI=1S/C11H15NO4/c1-10(2,3)8-12-7(14)4-5-11(12,6-13)9(15)16-8/h6,8H,4-5H2,1-3H3/t8-,11-/m1/s1
InChIKey
PBHXYYXEZQXDLB-LDYMZIIASA-N
Compound name
(3R,7aR)-3-tert-butyl-1,5-dioxo-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

225.10011 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.10739 146.9
[M+Na]+ 248.08933 156.4
[M-H]- 224.09283 151.1
[M+NH4]+ 243.13393 169.5
[M+K]+ 264.06327 155.9
[M+H-H2O]+ 208.09737 144.0
[M+HCOO]- 270.09831 165.4
[M+CH3COO]- 284.11396 187.3
[M+Na-2H]- 246.07478 151.2
[M]+ 225.09956 149.3
[M]- 225.10066 149.3
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