CID 85390

Einecs 240-439-7

Structural Information

Molecular Formula
C24H23N3O2S
SMILES
CN(C)CCSC1=C(C2=C(C(=C1)NC3=CC=CC=C3)C(=O)C4=CC=CC=C4C2=O)N
InChI
InChI=1S/C24H23N3O2S/c1-27(2)12-13-30-19-14-18(26-15-8-4-3-5-9-15)20-21(22(19)25)24(29)17-11-7-6-10-16(17)23(20)28/h3-11,14,26H,12-13,25H2,1-2H3
InChIKey
MKHJJUBOMCBUMW-UHFFFAOYSA-N
Compound name
1-amino-4-anilino-2-[2-(dimethylamino)ethylsulfanyl]anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.1511 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.15838 197.3
[M+Na]+ 440.14032 204.1
[M-H]- 416.14382 205.8
[M+NH4]+ 435.18492 209.6
[M+K]+ 456.11426 197.8
[M+H-H2O]+ 400.14836 187.7
[M+HCOO]- 462.14930 214.4
[M+CH3COO]- 476.16495 206.3
[M+Na-2H]- 438.12577 199.8
[M]+ 417.15055 200.1
[M]- 417.15165 200.1
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.