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

301
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 184.7
[M+Na]+ 440.99426 197.2
[M-H]- 416.99776 189.6
[M+NH4]+ 436.03886 198.9
[M+K]+ 456.96820 187.3
[M+H-H2O]+ 401.00230 181.1
[M+HCOO]- 463.00324 190.1
[M+CH3COO]- 477.01889 194.1
[M+Na-2H]- 438.97971 190.2
[M]+ 418.00449 189.7
[M]- 418.00559 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