CID 463095

1-(2,4,6-trimethylphenyl)-5-[[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]disulfanyl]tetrazole

Structural Information

Molecular Formula
C20H22N8S2
SMILES
CC1=CC(=C(C(=C1)C)N2C(=NN=N2)SSC3=NN=NN3C4=C(C=C(C=C4C)C)C)C
InChI
InChI=1S/C20H22N8S2/c1-11-7-13(3)17(14(4)8-11)27-19(21-23-25-27)29-30-20-22-24-26-28(20)18-15(5)9-12(2)10-16(18)6/h7-10H,1-6H3
InChIKey
KQURHKQLGYDEJT-UHFFFAOYSA-N
Compound name
1-(2,4,6-trimethylphenyl)-5-[[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]disulfanyl]tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.1409 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.14818 201.8
[M+Na]+ 461.13012 218.6
[M-H]- 437.13362 208.3
[M+NH4]+ 456.17472 207.4
[M+K]+ 477.10406 208.2
[M+H-H2O]+ 421.13816 193.6
[M+HCOO]- 483.13910 210.1
[M+CH3COO]- 497.15475 211.3
[M+Na-2H]- 459.11557 194.8
[M]+ 438.14035 211.0
[M]- 438.14145 211.0
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.