CID 331625

Nsc325608

Structural Information

Molecular Formula
C12H17BiN2O6
SMILES
CCOC(=O)C1(C(=C(N=N1)C(=O)OC)C(=O)OC)[Bi](C)C
InChI
InChI=1S/C10H11N2O6.2CH3.Bi/c1-4-18-10(15)7-5(8(13)16-2)6(11-12-7)9(14)17-3;;;/h4H2,1-3H3;2*1H3;
InChIKey
HLGGEOPSHATQAA-UHFFFAOYSA-N
Compound name
3-O-ethyl 4-O,5-O-dimethyl 3-dimethylbismuthanylpyrazole-3,4,5-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.08905 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.09633 200.9
[M+Na]+ 517.07827 207.0
[M-H]- 493.08177 200.9
[M+NH4]+ 512.12287 215.1
[M+K]+ 533.05221 207.1
[M+H-H2O]+ 477.08631 192.9
[M+HCOO]- 539.08725 218.0
[M+CH3COO]- 553.10290 209.6
[M+Na-2H]- 515.06372 196.9
[M]+ 494.08850 209.0
[M]- 494.08960 209.0
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.