CID 343820

1,4-dithiin, 2,5-dinitro-3,6-diphenyl-

Structural Information

Molecular Formula
C16H10N2O4S2
SMILES
C1=CC=C(C=C1)C2=C(SC(=C(S2)[N+](=O)[O-])C3=CC=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H10N2O4S2/c19-17(20)15-13(11-7-3-1-4-8-11)23-16(18(21)22)14(24-15)12-9-5-2-6-10-12/h1-10H
InChIKey
WOGCYZTZJIAEQP-UHFFFAOYSA-N
Compound name
2,5-dinitro-3,6-diphenyl-1,4-dithiine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

358.0082 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.01548 177.7
[M+Na]+ 380.99742 180.9
[M-H]- 357.00092 185.9
[M+NH4]+ 376.04202 187.4
[M+K]+ 396.97136 166.4
[M+H-H2O]+ 341.00546 176.7
[M+HCOO]- 403.00640 191.2
[M+CH3COO]- 417.02205 200.1
[M+Na-2H]- 378.98287 182.5
[M]+ 358.00765 172.6
[M]- 358.00875 172.6
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

patents stripe