CID 3037018

Ci 986

Structural Information

Molecular Formula
C16H22N2OS2
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C2=NNC(=S)S2
InChI
InChI=1S/C16H22N2OS2/c1-15(2,3)10-7-9(13-17-18-14(20)21-13)8-11(12(10)19)16(4,5)6/h7-8,19H,1-6H3,(H,18,20)
InChIKey
MYNMGQGXYYHMEX-UHFFFAOYSA-N
Compound name
5-(3,5-ditert-butyl-4-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

21
Patents

322.11737 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.12465 175.7
[M+Na]+ 345.10659 185.7
[M-H]- 321.11009 178.1
[M+NH4]+ 340.15119 189.9
[M+K]+ 361.08053 178.4
[M+H-H2O]+ 305.11463 170.2
[M+HCOO]- 367.11557 181.6
[M+CH3COO]- 381.13122 201.8
[M+Na-2H]- 343.09204 173.6
[M]+ 322.11682 178.0
[M]- 322.11792 178.0
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