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]+ 381.09508 182.4
[M+Na]+ 403.07702 195.6
[M-H]- 379.08052 188.5
[M+NH4]+ 398.12162 193.8
[M+K]+ 419.05096 186.8
[M+H-H2O]+ 363.08506 174.5
[M+HCOO]- 425.08600 195.2
[M+CH3COO]- 439.10165 192.9
[M+Na-2H]- 401.06247 182.9
[M]+ 380.08725 188.5
[M]- 380.08835 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.