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]+ 391.051376 185.3
[M+Na]+ 413.033318 195.2
[M-H]- 389.036824 190.1
[M+NH4]+ 408.077923 199.8
[M+K]+ 429.007258 189.0
[M+H-H2O]+ 373.041360 179.7
[M+HCOO]- 435.042301 196.1
[M+CH3COO]- 449.057951 225.3
[M+Na-2H]- 411.018766 185.5
[M]+ 390.04355142 191.5
[M]- 390.04464858 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.