CID 87969

19224-23-8

Structural Information

Molecular Formula
C18H18N4OS4
SMILES
C1=CC=C2C(=C1)N=C(S2)SNCCOCCNSC3=NC4=CC=CC=C4S3
InChI
InChI=1S/C18H18N4OS4/c1-3-7-15-13(5-1)21-17(24-15)26-19-9-11-23-12-10-20-27-18-22-14-6-2-4-8-16(14)25-18/h1-8,19-20H,9-12H2
InChIKey
GQWNEBHACPGBIG-UHFFFAOYSA-N
Compound name
N-(1,3-benzothiazol-2-ylsulfanyl)-2-[2-(1,3-benzothiazol-2-ylsulfanylamino)ethoxy]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1221
Patents

434.03635 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.04363 184.9
[M+Na]+ 457.02557 197.1
[M-H]- 433.02907 189.5
[M+NH4]+ 452.07017 198.6
[M+K]+ 472.99951 187.1
[M+H-H2O]+ 417.03361 181.0
[M+HCOO]- 479.03455 191.1
[M+CH3COO]- 493.05020 194.1
[M+Na-2H]- 455.01102 190.9
[M]+ 434.03580 191.3
[M]- 434.03690 191.3
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

patents stripe