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 188.3
[M+Na]+ 431.14336 187.9
[M-H]- 407.14686 182.3
[M+NH4]+ 426.18796 206.5
[M+K]+ 447.11730 184.6
[M+H-H2O]+ 391.15140 182.7
[M+HCOO]- 453.15234 184.0
[M+CH3COO]- 467.16799 192.4
[M+Na-2H]- 429.12881 201.2
[M]+ 408.15359 192.6
[M]- 408.15469 192.6
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.