CID 93926

9,10-anthracenedione, 1,4-diamino-2-chloro-3-[(2-hydroxyethyl)thio]-

Structural Information

Molecular Formula
C16H13ClN2O3S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C(=C3N)SCCO)Cl)N
InChI
InChI=1S/C16H13ClN2O3S/c17-11-12(18)9-10(13(19)16(11)23-6-5-20)15(22)8-4-2-1-3-7(8)14(9)21/h1-4,20H,5-6,18-19H2
InChIKey
RNBCULCDJNYBTF-UHFFFAOYSA-N
Compound name
1,4-diamino-2-chloro-3-(2-hydroxyethylsulfanyl)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.03354 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.040816 174.0
[M+Na]+ 371.022758 184.8
[M-H]- 347.026264 177.7
[M+NH4]+ 366.067363 189.9
[M+K]+ 386.996698 177.4
[M+H-H2O]+ 331.030800 169.1
[M+HCOO]- 393.031741 184.7
[M+CH3COO]- 407.047391 215.3
[M+Na-2H]- 369.008206 175.6
[M]+ 348.03299142 177.8
[M]- 348.03408858 177.8
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.