CID 56595362

1228186-88-6

Structural Information

Molecular Formula
C12H17NO4
SMILES
CC(C)(C)OC(=O)N[C@H]1C=C[C@@H]2C[C@H]1C(=O)O2
InChI
InChI=1S/C12H17NO4/c1-12(2,3)17-11(15)13-9-5-4-7-6-8(9)10(14)16-7/h4-5,7-9H,6H2,1-3H3,(H,13,15)/t7-,8-,9+/m1/s1
InChIKey
ISPHLGFCGHQCPV-HLTSFMKQSA-N
Compound name
tert-butyl N-[(1R,2S,5S)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.11575 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.123026 152.8
[M+Na]+ 262.104968 159.2
[M-H]- 238.108474 156.3
[M+NH4]+ 257.149573 172.6
[M+K]+ 278.078908 159.3
[M+H-H2O]+ 222.113010 148.5
[M+HCOO]- 284.113951 171.2
[M+CH3COO]- 298.129601 193.2
[M+Na-2H]- 260.090416 158.4
[M]+ 239.11520142 154.7
[M]- 239.11629858 154.7
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

No patent data available for this compound.