CID 9578613

Brn 2191406

Structural Information

Molecular Formula
C12H12N6O6S2
SMILES
C(CCC(=O)/C(=N/[N+](=O)[O-])/SC#N)CCCC(=O)/C(=N/[N+](=O)[O-])/SC#N
InChI
InChI=1S/C12H12N6O6S2/c13-7-25-11(15-17(21)22)9(19)5-3-1-2-4-6-10(20)12(26-8-14)16-18(23)24/h1-6H2/b15-11-,16-12-
InChIKey
YOQMIEXVLKPZFV-NFLUSIDLSA-N
Compound name
dicyano (1Z,10Z)-N,N'-dinitro-2,9-dioxodecanediimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.02597 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.03325 278.6
[M+Na]+ 423.01519 286.4
[M-H]- 399.01869 282.7
[M+NH4]+ 418.05979 286.6
[M+K]+ 438.98913 283.1
[M+H-H2O]+ 383.02323 270.9
[M+HCOO]- 445.02417 282.1
[M+CH3COO]- 459.03982 233.7
[M+Na-2H]- 421.00064 274.6
[M]+ 400.02542 272.9
[M]- 400.02652 272.9
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.