CID 93927

58065-30-8

Structural Information

Molecular Formula
C18H15ClN2O4S
SMILES
CC(=O)OCCSC1=C(C2=C(C(=C1Cl)N)C(=O)C3=CC=CC=C3C2=O)N
InChI
InChI=1S/C18H15ClN2O4S/c1-8(22)25-6-7-26-18-13(19)14(20)11-12(15(18)21)17(24)10-5-3-2-4-9(10)16(11)23/h2-5H,6-7,20-21H2,1H3
InChIKey
HGLZGRVZYRLIKE-UHFFFAOYSA-N
Compound name
2-(1,4-diamino-3-chloro-9,10-dioxoanthracen-2-yl)sulfanylethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.0441 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.05138 186.5
[M+Na]+ 413.03332 199.0
[M+NH4]+ 408.07792 193.6
[M+K]+ 429.00726 190.3
[M-H]- 389.03682 189.4
[M+Na-2H]- 411.01877 189.3
[M]+ 390.04355 189.7
[M]- 390.04465 189.7
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.