CID 219064

1,3-bis(2-benzothiazolylmercaptomethyl) urea

Structural Information

Molecular Formula
C17H14N4OS4
SMILES
C1=CC=C2C(=C1)N=C(S2)C(NC(=O)NC(C3=NC4=CC=CC=C4S3)S)S
InChI
InChI=1S/C17H14N4OS4/c22-17(20-13(23)15-18-9-5-1-3-7-11(9)25-15)21-14(24)16-19-10-6-2-4-8-12(10)26-16/h1-8,13-14,23-24H,(H2,20,21,22)
InChIKey
CKXZFOQIXWVUJC-UHFFFAOYSA-N
Compound name
1,3-bis[1,3-benzothiazol-2-yl(sulfanyl)methyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

222
Patents

418.00504 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.01232 175.7
[M+Na]+ 440.99426 185.8
[M+NH4]+ 436.03886 184.3
[M+K]+ 456.96820 176.7
[M-H]- 416.99776 180.4
[M+Na-2H]- 438.97971 181.7
[M]+ 418.00449 180.1
[M]- 418.00559 180.1
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

patents stripe