CID 463094

1-(3,4-dimethylphenyl)-5-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]disulfanyl]tetrazole

Structural Information

Molecular Formula
C18H18N8S2
SMILES
CC1=C(C=C(C=C1)N2C(=NN=N2)SSC3=NN=NN3C4=CC(=C(C=C4)C)C)C
InChI
InChI=1S/C18H18N8S2/c1-11-5-7-15(9-13(11)3)25-17(19-21-23-25)27-28-18-20-22-24-26(18)16-8-6-12(2)14(4)10-16/h5-10H,1-4H3
InChIKey
BEHQLTWIZRXJDX-UHFFFAOYSA-N
Compound name
1-(3,4-dimethylphenyl)-5-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]disulfanyl]tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.1096 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.11688 191.9
[M+Na]+ 433.09882 208.2
[M-H]- 409.10232 198.0
[M+NH4]+ 428.14342 198.2
[M+K]+ 449.07276 198.4
[M+H-H2O]+ 393.10686 183.5
[M+HCOO]- 455.10780 201.0
[M+CH3COO]- 469.12345 201.8
[M+Na-2H]- 431.08427 187.3
[M]+ 410.10905 199.7
[M]- 410.11015 199.7
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.