CID 95960

Sulfide, bis(2,4-dinitrophenyl)

Structural Information

Molecular Formula
C12H6N4O8S
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H6N4O8S/c17-13(18)7-1-3-11(9(5-7)15(21)22)25-12-4-2-8(14(19)20)6-10(12)16(23)24/h1-6H
InChIKey
DMIUPZAMXYQKBR-UHFFFAOYSA-N
Compound name
1-(2,4-dinitrophenyl)sulfanyl-2,4-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

112
Patents

365.99063 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.99791 203.4
[M+Na]+ 388.97985 209.4
[M-H]- 364.98335 204.9
[M+NH4]+ 384.02445 210.3
[M+K]+ 404.95379 205.2
[M+H-H2O]+ 348.98789 180.0
[M+HCOO]- 410.98883 222.4
[M+CH3COO]- 425.00448 196.3
[M+Na-2H]- 386.96530 199.1
[M]+ 365.99008 193.1
[M]- 365.99118 193.1
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