CID 83568

2,5-bis(octyldithio)-1,3,4-thiadiazole

Structural Information

Molecular Formula
C18H34N2S5
SMILES
CCCCCCCCSSC1=NN=C(S1)SSCCCCCCCC
InChI
InChI=1S/C18H34N2S5/c1-3-5-7-9-11-13-15-21-24-17-19-20-18(23-17)25-22-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKey
ZFOMEJJNWNWWIB-UHFFFAOYSA-N
Compound name
2,5-bis(octyldisulfanyl)-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

565
Patents

438.13257 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.13985 190.5
[M+Na]+ 461.12179 196.0
[M-H]- 437.12529 186.8
[M+NH4]+ 456.16639 199.6
[M+K]+ 477.09573 183.2
[M+H-H2O]+ 421.12983 183.3
[M+HCOO]- 483.13077 182.8
[M+CH3COO]- 497.14642 226.8
[M+Na-2H]- 459.10724 185.6
[M]+ 438.13202 191.4
[M]- 438.13312 191.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe