CID 3080512

Brn 4266652

Structural Information

Molecular Formula
C13H22N2O4S2
SMILES
C1C2CC3(CC1CC(C2)(C3)O)CN=C(CSS(=O)(=O)O)N
InChI
InChI=1S/C13H22N2O4S2/c14-11(6-20-21(17,18)19)15-8-12-2-9-1-10(3-12)5-13(16,4-9)7-12/h9-10,16H,1-8H2,(H2,14,15)(H,17,18,19)
InChIKey
VROXDCWSJPSYQX-UHFFFAOYSA-N
Compound name
1-[[(1-amino-2-sulfosulfanylethylidene)amino]methyl]-3-hydroxyadamantane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.1021 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.10938 169.9
[M+Na]+ 357.09132 169.7
[M-H]- 333.09482 159.9
[M+NH4]+ 352.13592 190.4
[M+K]+ 373.06526 167.6
[M+H-H2O]+ 317.09936 167.1
[M+HCOO]- 379.10030 164.9
[M+CH3COO]- 393.11595 211.8
[M+Na-2H]- 355.07677 184.2
[M]+ 334.10155 174.0
[M]- 334.10265 174.0
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.