CID 3015465

1,2-dimethylthianthrene

Structural Information

Molecular Formula
C14H12S2
SMILES
CC1=C(C2=C(C=C1)SC3=CC=CC=C3S2)C
InChI
InChI=1S/C14H12S2/c1-9-7-8-13-14(10(9)2)16-12-6-4-3-5-11(12)15-13/h3-8H,1-2H3
InChIKey
XWTUFPFWNHRJNF-UHFFFAOYSA-N
Compound name
1,2-dimethylthianthrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

100
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

literature stripe

Patent stripe

patents stripe