CID 54906

82746-87-0

Structural Information

Molecular Formula
C18H16N6S2
SMILES
C=CCSC1=NC2=C(S1)C=C(C=C2)NCN3C(=NN=N3)C4=CC=CC=C4
InChI
InChI=1S/C18H16N6S2/c1-2-10-25-18-20-15-9-8-14(11-16(15)26-18)19-12-24-17(21-22-23-24)13-6-4-3-5-7-13/h2-9,11,19H,1,10,12H2
InChIKey
OKLMEWBHLIECCB-UHFFFAOYSA-N
Compound name
N-[(5-phenyltetrazol-1-yl)methyl]-2-prop-2-enylsulfanyl-1,3-benzothiazol-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.0878 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.095076 182.4
[M+Na]+ 403.077018 195.6
[M-H]- 379.080524 188.5
[M+NH4]+ 398.121623 193.8
[M+K]+ 419.050958 186.8
[M+H-H2O]+ 363.085060 174.5
[M+HCOO]- 425.086001 195.2
[M+CH3COO]- 439.101651 192.9
[M+Na-2H]- 401.062466 182.9
[M]+ 380.08725142 188.5
[M]- 380.08834858 188.5
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.