CID 235830

1-mercapto-2-methylanthra-9,10-quinone

Structural Information

Molecular Formula
C15H10O2S
SMILES
CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)S
InChI
InChI=1S/C15H10O2S/c1-8-6-7-11-12(15(8)18)14(17)10-5-3-2-4-9(10)13(11)16/h2-7,18H,1H3
InChIKey
YFKIFFTWFZTQCH-UHFFFAOYSA-N
Compound name
2-methyl-1-sulfanylanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.04015 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.04743 150.8
[M+Na]+ 277.02937 162.4
[M-H]- 253.03287 157.3
[M+NH4]+ 272.07397 171.3
[M+K]+ 293.00331 157.3
[M+H-H2O]+ 237.03741 145.0
[M+HCOO]- 299.03835 167.3
[M+CH3COO]- 313.05400 164.4
[M+Na-2H]- 275.01482 155.5
[M]+ 254.03960 154.8
[M]- 254.04070 154.8
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.