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]+ 397.12636 186.2
[M+Na]+ 419.10830 198.2
[M-H]- 395.11180 192.3
[M+NH4]+ 414.15290 197.1
[M+K]+ 435.08224 190.4
[M+H-H2O]+ 379.11634 178.3
[M+HCOO]- 441.11728 197.5
[M+CH3COO]- 455.13293 196.2
[M+Na-2H]- 417.09375 185.8
[M]+ 396.11853 192.9
[M]- 396.11963 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