CID 54908

82746-90-5

Structural Information

Molecular Formula
C17H14Cl2N6S2
SMILES
CCSC1=NC2=C(S1)C=C(C=C2)NCN3C(=NN=N3)C4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C17H14Cl2N6S2/c1-2-26-17-21-14-6-4-11(8-15(14)27-17)20-9-25-16(22-23-24-25)10-3-5-12(18)13(19)7-10/h3-8,20H,2,9H2,1H3
InChIKey
JPIRPVOLLYNEDR-UHFFFAOYSA-N
Compound name
N-[[5-(3,4-dichlorophenyl)tetrazol-1-yl]methyl]-2-ethylsulfanyl-1,3-benzothiazol-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.00986 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.01714 192.4
[M+Na]+ 458.99908 207.1
[M-H]- 435.00258 198.3
[M+NH4]+ 454.04368 203.2
[M+K]+ 474.97302 198.2
[M+H-H2O]+ 419.00712 184.9
[M+HCOO]- 481.00806 195.2
[M+CH3COO]- 495.02371 202.2
[M+Na-2H]- 456.98453 190.6
[M]+ 436.00931 201.8
[M]- 436.01041 201.8
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

No patent data available for this compound.