CID 465090

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

Structural Information

Molecular Formula
C13H18N4S
SMILES
CCCSC1=NN=NN1C2=C(C=C(C=C2C)C)C
InChI
InChI=1S/C13H18N4S/c1-5-6-18-13-14-15-16-17(13)12-10(3)7-9(2)8-11(12)4/h7-8H,5-6H2,1-4H3
InChIKey
LLFIKQOROURTIX-UHFFFAOYSA-N
Compound name
5-propylsulfanyl-1-(2,4,6-trimethylphenyl)tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.1252 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.13248 160.3
[M+Na]+ 285.11442 172.0
[M-H]- 261.11792 163.0
[M+NH4]+ 280.15902 175.2
[M+K]+ 301.08836 166.9
[M+H-H2O]+ 245.12246 151.8
[M+HCOO]- 307.12340 175.6
[M+CH3COO]- 321.13905 198.2
[M+Na-2H]- 283.09987 159.7
[M]+ 262.12465 165.8
[M]- 262.12575 165.8
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.