CID 465086

5-butylsulfanyl-1-(p-tolyl)tetrazole

Structural Information

Molecular Formula
C12H16N4S
SMILES
CCCCSC1=NN=NN1C2=CC=C(C=C2)C
InChI
InChI=1S/C12H16N4S/c1-3-4-9-17-12-13-14-15-16(12)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3
InChIKey
HBNBRYNZHDYZMO-UHFFFAOYSA-N
Compound name
5-butylsulfanyl-1-(4-methylphenyl)tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.10957 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.11685 155.4
[M+Na]+ 271.09879 165.8
[M-H]- 247.10229 157.5
[M+NH4]+ 266.14339 170.3
[M+K]+ 287.07273 161.0
[M+H-H2O]+ 231.10683 146.4
[M+HCOO]- 293.10777 171.1
[M+CH3COO]- 307.12342 167.2
[M+Na-2H]- 269.08424 156.8
[M]+ 248.10902 159.7
[M]- 248.11012 159.7
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.