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

231
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 186.6
[M+Na]+ 440.99426 197.8
[M-H]- 416.99776 191.5
[M+NH4]+ 436.03886 200.4
[M+K]+ 456.96820 189.2
[M+H-H2O]+ 401.00230 183.2
[M+HCOO]- 463.00324 189.6
[M+CH3COO]- 477.01889 195.4
[M+Na-2H]- 438.97971 190.9
[M]+ 418.00449 190.8
[M]- 418.00559 190.8
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