CID 321608

Nsc273896

Structural Information

Molecular Formula
C18H18N4S4
SMILES
C1=CC=C2C(=C1)N=C(S2)NCCSSCCNC3=NC4=CC=CC=C4S3
InChI
InChI=1S/C18H18N4S4/c1-3-7-15-13(5-1)21-17(25-15)19-9-11-23-24-12-10-20-18-22-14-6-2-4-8-16(14)26-18/h1-8H,9-12H2,(H,19,21)(H,20,22)
InChIKey
BFRPCSUPHDDASD-UHFFFAOYSA-N
Compound name
N-[2-[2-(1,3-benzothiazol-2-ylamino)ethyldisulfanyl]ethyl]-1,3-benzothiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

418.04144 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.04872 181.7
[M+Na]+ 441.03066 194.5
[M-H]- 417.03416 186.4
[M+NH4]+ 436.07526 196.2
[M+K]+ 457.00460 183.9
[M+H-H2O]+ 401.03870 177.8
[M+HCOO]- 463.03964 187.7
[M+CH3COO]- 477.05529 191.2
[M+Na-2H]- 439.01611 187.2
[M]+ 418.04089 187.0
[M]- 418.04199 187.0
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