CID 85541

16673-01-1

Structural Information

Molecular Formula
C21H14O4S
SMILES
COC1=CC=C(C=C1)SC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C21H14O4S/c1-25-12-6-8-13(9-7-12)26-17-11-10-16(22)18-19(17)21(24)15-5-3-2-4-14(15)20(18)23/h2-11,22H,1H3
InChIKey
GPKKHRIXFZCDJC-UHFFFAOYSA-N
Compound name
1-hydroxy-4-(4-methoxyphenyl)sulfanylanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.06128 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.06856 181.0
[M+Na]+ 385.05050 191.0
[M-H]- 361.05400 188.6
[M+NH4]+ 380.09510 195.6
[M+K]+ 401.02444 184.8
[M+H-H2O]+ 345.05854 172.9
[M+HCOO]- 407.05948 195.5
[M+CH3COO]- 421.07513 191.9
[M+Na-2H]- 383.03595 184.2
[M]+ 362.06073 185.6
[M]- 362.06183 185.6
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.