CID 167719193

2913240-91-0

Structural Information

Molecular Formula
C12H17NO4
SMILES
CC(C)(C)OC(=O)N1CC2C=CC2C1C(=O)O
InChI
InChI=1S/C12H17NO4/c1-12(2,3)17-11(16)13-6-7-4-5-8(7)9(13)10(14)15/h4-5,7-9H,6H2,1-3H3,(H,14,15)
InChIKey
JGGRELDRGFJQQY-UHFFFAOYSA-N
Compound name
3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.11575 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.123026 155.0
[M+Na]+ 262.104968 160.3
[M-H]- 238.108474 156.9
[M+NH4]+ 257.149573 167.2
[M+K]+ 278.078908 162.5
[M+H-H2O]+ 222.113010 145.1
[M+HCOO]- 284.113951 170.5
[M+CH3COO]- 298.129601 192.5
[M+Na-2H]- 260.090416 156.1
[M]+ 239.11520142 165.3
[M]- 239.11629858 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.