CID 302462

Nsc187508

Structural Information

Molecular Formula
C12H24N2O3S2
SMILES
CC(C)(C)C1CCC(CC1)N=C(CSS(=O)(=O)O)N
InChI
InChI=1S/C12H24N2O3S2/c1-12(2,3)9-4-6-10(7-5-9)14-11(13)8-18-19(15,16)17/h9-10H,4-8H2,1-3H3,(H2,13,14)(H,15,16,17)
InChIKey
KDSUHFGYRJYXCZ-UHFFFAOYSA-N
Compound name
1-[(1-amino-2-sulfosulfanylethylidene)amino]-4-tert-butylcyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.12283 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.13011 169.8
[M+Na]+ 331.11205 172.3
[M-H]- 307.11555 170.6
[M+NH4]+ 326.15665 183.8
[M+K]+ 347.08599 168.2
[M+H-H2O]+ 291.12009 163.4
[M+HCOO]- 353.12103 176.2
[M+CH3COO]- 367.13668 204.2
[M+Na-2H]- 329.09750 169.6
[M]+ 308.12228 167.5
[M]- 308.12338 167.5
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.