CID 46941821

1204809-89-1

Structural Information

Molecular Formula
C13H19NO4
SMILES
CC(C)(C)OC(=O)N1C2CCC1C=C(C2)C(=O)O
InChI
InChI=1S/C13H19NO4/c1-13(2,3)18-12(17)14-9-4-5-10(14)7-8(6-9)11(15)16/h6,9-10H,4-5,7H2,1-3H3,(H,15,16)
InChIKey
FDEKZKWYTOTCTN-UHFFFAOYSA-N
Compound name
8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

253.13141 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.13869 159.2
[M+Na]+ 276.12063 165.2
[M-H]- 252.12413 159.2
[M+NH4]+ 271.16523 177.9
[M+K]+ 292.09457 163.9
[M+H-H2O]+ 236.12867 154.5
[M+HCOO]- 298.12961 173.3
[M+CH3COO]- 312.14526 192.1
[M+Na-2H]- 274.10608 161.1
[M]+ 253.13086 159.6
[M]- 253.13196 159.6
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

patents stripe