CID 75196

2217-55-2

Structural Information

Molecular Formula
C12H6N4O8S2
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SSC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H6N4O8S2/c17-13(18)7-1-3-11(9(5-7)15(21)22)25-26-12-4-2-8(14(19)20)6-10(12)16(23)24/h1-6H
InChIKey
FZSBDDXXXSWEEW-UHFFFAOYSA-N
Compound name
1-[(2,4-dinitrophenyl)disulfanyl]-2,4-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

138
Patents

397.9627 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.96998 215.5
[M+Na]+ 420.95192 219.5
[M-H]- 396.95542 214.1
[M+NH4]+ 415.99652 221.3
[M+K]+ 436.92586 216.5
[M+H-H2O]+ 380.95996 197.8
[M+HCOO]- 442.96090 232.7
[M+CH3COO]- 456.97655 200.3
[M+Na-2H]- 418.93737 209.5
[M]+ 397.96215 206.0
[M]- 397.96325 206.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe