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

2806
Patents

244.03804 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.04532 145.1
[M+Na]+ 267.02726 155.3
[M-H]- 243.03076 150.5
[M+NH4]+ 262.07186 166.0
[M+K]+ 283.00120 149.4
[M+H-H2O]+ 227.03530 139.8
[M+HCOO]- 289.03624 155.8
[M+CH3COO]- 303.05189 157.9
[M+Na-2H]- 265.01271 149.9
[M]+ 244.03749 147.6
[M]- 244.03859 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