CID 93927

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

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 185.3
[M+Na]+ 413.03332 195.2
[M-H]- 389.03682 190.1
[M+NH4]+ 408.07792 199.8
[M+K]+ 429.00726 189.0
[M+H-H2O]+ 373.04136 179.7
[M+HCOO]- 435.04230 196.1
[M+CH3COO]- 449.05795 225.3
[M+Na-2H]- 411.01877 185.5
[M]+ 390.04355 191.5
[M]- 390.04465 191.5
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.