CID 465093

5-butylsulfanyl-1-(3,4-dimethylphenyl)tetrazole

Structural Information

Molecular Formula
C13H18N4S
SMILES
CCCCSC1=NN=NN1C2=CC(=C(C=C2)C)C
InChI
InChI=1S/C13H18N4S/c1-4-5-8-18-13-14-15-16-17(13)12-7-6-10(2)11(3)9-12/h6-7,9H,4-5,8H2,1-3H3
InChIKey
AAIFAHHGQTXSBE-UHFFFAOYSA-N
Compound name
5-butylsulfanyl-1-(3,4-dimethylphenyl)tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.1252 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.13248 160.0
[M+Na]+ 285.11442 170.9
[M-H]- 261.11792 162.3
[M+NH4]+ 280.15902 174.7
[M+K]+ 301.08836 165.8
[M+H-H2O]+ 245.12246 151.2
[M+HCOO]- 307.12340 175.4
[M+CH3COO]- 321.13905 197.0
[M+Na-2H]- 283.09987 160.2
[M]+ 262.12465 165.1
[M]- 262.12575 165.1
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.