CID 238611

2,8-dimethylthianthrene 10-oxide

Structural Information

Molecular Formula
C14H12OS2
SMILES
CC1=CC2=C(C=C1)SC3=C(S2=O)C=C(C=C3)C
InChI
InChI=1S/C14H12OS2/c1-9-3-5-11-13(7-9)17(15)14-8-10(2)4-6-12(14)16-11/h3-8H,1-2H3
InChIKey
MVZFRUMYCQFPQP-UHFFFAOYSA-N
Compound name
3,7-dimethylthianthrene 5-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.03296 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.04024 148.9
[M+Na]+ 283.02218 159.9
[M-H]- 259.02568 154.6
[M+NH4]+ 278.06678 169.3
[M+K]+ 298.99612 153.9
[M+H-H2O]+ 243.03022 143.6
[M+HCOO]- 305.03116 159.9
[M+CH3COO]- 319.04681 161.8
[M+Na-2H]- 281.00763 153.2
[M]+ 260.03241 152.6
[M]- 260.03351 152.6
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

No patent data available for this compound.