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
4
Annotation Hits

0
References

349
Patents

418.00504 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.012316 184.7
[M+Na]+ 440.994258 197.2
[M-H]- 416.997764 189.6
[M+NH4]+ 436.038863 198.9
[M+K]+ 456.968198 187.3
[M+H-H2O]+ 401.002300 181.1
[M+HCOO]- 463.003241 190.1
[M+CH3COO]- 477.018891 194.1
[M+Na-2H]- 438.979706 190.2
[M]+ 418.00449142 189.7
[M]- 418.00558858 189.7
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