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]+ 349.04082 174.0
[M+Na]+ 371.02276 184.8
[M-H]- 347.02626 177.7
[M+NH4]+ 366.06736 189.9
[M+K]+ 386.99670 177.4
[M+H-H2O]+ 331.03080 169.1
[M+HCOO]- 393.03174 184.7
[M+CH3COO]- 407.04739 215.3
[M+Na-2H]- 369.00821 175.6
[M]+ 348.03299 177.8
[M]- 348.03409 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.