CID 380637

Nsc666313

Structural Information

Molecular Formula
C13H17NO4
SMILES
CC(CO)(CO)N1C(=O)C2C3CC(C2C1=O)C=C3
InChI
InChI=1S/C13H17NO4/c1-13(5-15,6-16)14-11(17)9-7-2-3-8(4-7)10(9)12(14)18/h2-3,7-10,15-16H,4-6H2,1H3
InChIKey
WRMJQSBMRWQTNQ-UHFFFAOYSA-N
Compound name
4-(1,3-dihydroxy-2-methylpropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.11575 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.12303 160.3
[M+Na]+ 274.10497 168.6
[M-H]- 250.10847 161.0
[M+NH4]+ 269.14957 183.0
[M+K]+ 290.07891 165.4
[M+H-H2O]+ 234.11301 157.9
[M+HCOO]- 296.11395 175.9
[M+CH3COO]- 310.12960 191.1
[M+Na-2H]- 272.09042 160.9
[M]+ 251.11520 161.5
[M]- 251.11630 161.5
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.