CID 64590

Brn 5162791

Structural Information

Molecular Formula
C20H28N2O3S2
SMILES
CC1=CC=C(C=C1)C23CC4CC(C2)CC(C4)(C3)CN=C(CSS(=O)(=O)O)N
InChI
InChI=1S/C20H28N2O3S2/c1-14-2-4-17(5-3-14)20-9-15-6-16(10-20)8-19(7-15,12-20)13-22-18(21)11-26-27(23,24)25/h2-5,15-16H,6-13H2,1H3,(H2,21,22)(H,23,24,25)
InChIKey
WQKYMCOBOFMBMK-UHFFFAOYSA-N
Compound name
1-[[(1-amino-2-sulfosulfanylethylidene)amino]methyl]-3-(4-methylphenyl)adamantane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.15414 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.16142 182.8
[M+Na]+ 431.14336 188.4
[M+NH4]+ 426.18796 194.4
[M+K]+ 447.11730 175.6
[M-H]- 407.14686 181.2
[M+Na-2H]- 429.12881 183.8
[M]+ 408.15359 184.2
[M]- 408.15469 184.2
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.