CID 54707718

Nsc625125

Structural Information

Molecular Formula
C16H15NO9
SMILES
CCOC(=O)/C(=C\1/C(=C(C(=C1O)C(=O)OC)C(=O)OC)C(=O)OC)/C#N
InChI
InChI=1S/C16H15NO9/c1-5-26-13(19)7(6-17)8-9(14(20)23-2)10(15(21)24-3)11(12(8)18)16(22)25-4/h18H,5H2,1-4H3/b8-7-
InChIKey
DWOPQRLLEWLVIZ-FPLPWBNLSA-N
Compound name
trimethyl (5Z)-5-(1-cyano-2-ethoxy-2-oxoethylidene)-4-hydroxycyclopenta-1,3-diene-1,2,3-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.07468 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.08196 177.1
[M+Na]+ 388.06390 185.4
[M-H]- 364.06740 179.5
[M+NH4]+ 383.10850 189.1
[M+K]+ 404.03784 185.8
[M+H-H2O]+ 348.07194 164.9
[M+HCOO]- 410.07288 193.1
[M+CH3COO]- 424.08853 221.2
[M+Na-2H]- 386.04935 172.1
[M]+ 365.07413 179.6
[M]- 365.07523 179.6
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

No patent data available for this compound.