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]+ 363.068556 181.0
[M+Na]+ 385.050498 191.0
[M-H]- 361.054004 188.6
[M+NH4]+ 380.095103 195.6
[M+K]+ 401.024438 184.8
[M+H-H2O]+ 345.058540 172.9
[M+HCOO]- 407.059481 195.5
[M+CH3COO]- 421.075131 191.9
[M+Na-2H]- 383.035946 184.2
[M]+ 362.06073142 185.6
[M]- 362.06182858 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.