CID 465092

5-butylsulfanyl-1-(2,4,6-trimethylphenyl)tetrazole

Structural Information

Molecular Formula
C14H20N4S
SMILES
CCCCSC1=NN=NN1C2=C(C=C(C=C2C)C)C
InChI
InChI=1S/C14H20N4S/c1-5-6-7-19-14-15-16-17-18(14)13-11(3)8-10(2)9-12(13)4/h8-9H,5-7H2,1-4H3
InChIKey
NNHKKRJMGLCZIS-UHFFFAOYSA-N
Compound name
5-butylsulfanyl-1-(2,4,6-trimethylphenyl)tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.14087 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.14815 164.6
[M+Na]+ 299.13009 175.8
[M-H]- 275.13359 167.1
[M+NH4]+ 294.17469 178.9
[M+K]+ 315.10403 170.5
[M+H-H2O]+ 259.13813 155.9
[M+HCOO]- 321.13907 179.6
[M+CH3COO]- 335.15472 201.1
[M+Na-2H]- 297.11554 163.5
[M]+ 276.14032 170.4
[M]- 276.14142 170.4
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.