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

230
Patents

418.00504 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.012316 186.6
[M+Na]+ 440.994258 197.8
[M-H]- 416.997764 191.5
[M+NH4]+ 436.038863 200.4
[M+K]+ 456.968198 189.2
[M+H-H2O]+ 401.002300 183.2
[M+HCOO]- 463.003241 189.6
[M+CH3COO]- 477.018891 195.4
[M+Na-2H]- 438.979706 190.9
[M]+ 418.00449142 190.8
[M]- 418.00558858 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