CID 66766

95-35-2

Structural Information

Molecular Formula
C17H14N4OS4
SMILES
C1=CC=C2C(=C1)N=C(S2)SCNC(=O)NCSC3=NC4=CC=CC=C4S3
InChI
InChI=1S/C17H14N4OS4/c22-15(18-9-23-16-20-11-5-1-3-7-13(11)25-16)19-10-24-17-21-12-6-2-4-8-14(12)26-17/h1-8H,9-10H2,(H2,18,19,22)
InChIKey
WYHIYIVTCWNVCW-UHFFFAOYSA-N
Compound name
1,3-bis(1,3-benzothiazol-2-ylsulfanylmethyl)urea
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

297
Patents

418.00504 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.01232 176.4
[M+Na]+ 440.99426 187.4
[M+NH4]+ 436.03886 185.2
[M+K]+ 456.96820 176.7
[M-H]- 416.99776 181.5
[M+Na-2H]- 438.97971 182.6
[M]+ 418.00449 181.1
[M]- 418.00559 181.1
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