CID 379008

Nsc662775

Structural Information

Molecular Formula
C20H14N4O8S2
SMILES
C1=CC=C(C=C1)S(=O)(=O)C(=[N+]=[N-])C(=O)OCC#CCOC(=O)C(=[N+]=[N-])S(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C20H14N4O8S2/c21-23-17(33(27,28)15-9-3-1-4-10-15)19(25)31-13-7-8-14-32-20(26)18(24-22)34(29,30)16-11-5-2-6-12-16/h1-6,9-12H,13-14H2
InChIKey
FVEMJQGRAKGDDB-UHFFFAOYSA-N
Compound name
4-[2-(benzenesulfonyl)-2-diazoacetyl]oxybut-2-ynyl 2-(benzenesulfonyl)-2-diazoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.0253 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.03258 245.2
[M+Na]+ 525.01452 246.7
[M-H]- 501.01802 249.3
[M+NH4]+ 520.05912 248.0
[M+K]+ 540.98846 232.9
[M+H-H2O]+ 485.02256 236.5
[M+HCOO]- 547.02350 252.8
[M+CH3COO]- 561.03915 222.7
[M+Na-2H]- 522.99997 249.1
[M]+ 502.02475 235.2
[M]- 502.02585 235.2
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.