CID 465207

Nsc628439

Structural Information

Molecular Formula
C12H14N4O5
SMILES
CCOC(=O)N1[C@@H]2C3C[C@@](C(C2N=N1)O3)(C#N)OC(=O)C
InChI
InChI=1S/C12H14N4O5/c1-3-19-11(18)16-9-7-4-12(5-13,21-6(2)17)10(20-7)8(9)14-15-16/h7-10H,3-4H2,1-2H3/t7?,8?,9-,10?,12+/m1/s1
InChIKey
TZADEKGEFMPFBJ-ADBPREKYSA-N
Compound name
ethyl (2S,8S)-8-acetyloxy-8-cyano-10-oxa-3,4,5-triazatricyclo[5.2.1.02,6]dec-4-ene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.0964 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.10368 157.6
[M+Na]+ 317.08562 168.4
[M-H]- 293.08912 157.7
[M+NH4]+ 312.13022 175.1
[M+K]+ 333.05956 165.5
[M+H-H2O]+ 277.09366 145.3
[M+HCOO]- 339.09460 170.0
[M+CH3COO]- 353.11025 209.8
[M+Na-2H]- 315.07107 158.7
[M]+ 294.09585 158.1
[M]- 294.09695 158.1
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.