CID 301735

2,7-dichlorothianthrene

Structural Information

Molecular Formula
C12H6Cl2S2
SMILES
C1=CC2=C(C=C1Cl)SC3=C(S2)C=C(C=C3)Cl
InChI
InChI=1S/C12H6Cl2S2/c13-7-1-3-9-11(5-7)16-10-4-2-8(14)6-12(10)15-9/h1-6H
InChIKey
LFWSKTFESQXHEU-UHFFFAOYSA-N
Compound name
2,7-dichlorothianthrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

283.9288 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.93608 148.1
[M+Na]+ 306.91802 159.9
[M-H]- 282.92152 153.4
[M+NH4]+ 301.96262 168.7
[M+K]+ 322.89196 152.5
[M+H-H2O]+ 266.92606 145.3
[M+HCOO]- 328.92700 150.3
[M+CH3COO]- 342.94265 160.7
[M+Na-2H]- 304.90347 152.9
[M]+ 283.92825 153.1
[M]- 283.92935 153.1
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