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]+ 240.12303 152.8
[M+Na]+ 262.10497 159.2
[M-H]- 238.10847 156.3
[M+NH4]+ 257.14957 172.6
[M+K]+ 278.07891 159.3
[M+H-H2O]+ 222.11301 148.5
[M+HCOO]- 284.11395 171.2
[M+CH3COO]- 298.12960 193.2
[M+Na-2H]- 260.09042 158.4
[M]+ 239.11520 154.7
[M]- 239.11630 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.