CID 54905

82746-83-6

Structural Information

Molecular Formula
C19H20N6S2
SMILES
CC(C)CSC1=NC2=C(S1)C=C(C=C2)NCN3C(=NN=N3)C4=CC=CC=C4
InChI
InChI=1S/C19H20N6S2/c1-13(2)11-26-19-21-16-9-8-15(10-17(16)27-19)20-12-25-18(22-23-24-25)14-6-4-3-5-7-14/h3-10,13,20H,11-12H2,1-2H3
InChIKey
AUGBURTXABTMIJ-UHFFFAOYSA-N
Compound name
2-(2-methylpropylsulfanyl)-N-[(5-phenyltetrazol-1-yl)methyl]-1,3-benzothiazol-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.11908 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.126356 186.2
[M+Na]+ 419.108298 198.2
[M-H]- 395.111804 192.3
[M+NH4]+ 414.152903 197.1
[M+K]+ 435.082238 190.4
[M+H-H2O]+ 379.116340 178.3
[M+HCOO]- 441.117281 197.5
[M+CH3COO]- 455.132931 196.2
[M+Na-2H]- 417.093746 185.8
[M]+ 396.11853142 192.9
[M]- 396.11962858 192.9
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