CID 92200

Milneb

Structural Information

Molecular Formula
C12H22N4S4
SMILES
CC1NC(SC(=S)N1CCN2C(NC(SC2=S)C)C)C
InChI
InChI=1S/C12H22N4S4/c1-7-13-9(3)19-11(17)15(7)5-6-16-8(2)14-10(4)20-12(16)18/h7-10,13-14H,5-6H2,1-4H3
InChIKey
JZFICWYCTCCINF-UHFFFAOYSA-N
Compound name
3-[2-(4,6-dimethyl-2-sulfanylidene-1,3,5-thiadiazinan-3-yl)ethyl]-4,6-dimethyl-1,3,5-thiadiazinane-2-thione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

33
References

14223
Patents

350.07272 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.079996 169.0
[M+Na]+ 373.061938 175.1
[M-H]- 349.065444 164.2
[M+NH4]+ 368.106543 176.4
[M+K]+ 389.035878 162.9
[M+H-H2O]+ 333.069980 163.6
[M+HCOO]- 395.070921 156.7
[M+CH3COO]- 409.086571 173.4
[M+Na-2H]- 371.047386 162.6
[M]+ 350.07217142 159.6
[M]- 350.07326858 159.6
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