CID 67272

2,8-dimethylthianthrene

Structural Information

Molecular Formula
C14H12S2
SMILES
CC1=CC2=C(C=C1)SC3=C(S2)C=C(C=C3)C
InChI
InChI=1S/C14H12S2/c1-9-3-5-11-13(7-9)16-14-8-10(2)4-6-12(14)15-11/h3-8H,1-2H3
InChIKey
XTLNLAUJNYMFIN-UHFFFAOYSA-N
Compound name
2,8-dimethylthianthrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3145
Patents

244.03804 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.045316 145.1
[M+Na]+ 267.027258 155.3
[M-H]- 243.030764 150.5
[M+NH4]+ 262.071863 166.0
[M+K]+ 283.001198 149.4
[M+H-H2O]+ 227.035300 139.8
[M+HCOO]- 289.036241 155.8
[M+CH3COO]- 303.051891 157.9
[M+Na-2H]- 265.012706 149.9
[M]+ 244.03749142 147.6
[M]- 244.03858858 147.6
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