CID 303926

Nsc 194308

Structural Information

Molecular Formula
C12H22N2O3S2
SMILES
CC1(C2CCC(C1C2)CN=C(CSS(=O)(=O)O)N)C
InChI
InChI=1S/C12H22N2O3S2/c1-12(2)9-4-3-8(10(12)5-9)6-14-11(13)7-18-19(15,16)17/h8-10H,3-7H2,1-2H3,(H2,13,14)(H,15,16,17)
InChIKey
VOOABHIKMGRJFC-UHFFFAOYSA-N
Compound name
2-[[(1-amino-2-sulfosulfanylethylidene)amino]methyl]-6,6-dimethylbicyclo[3.1.1]heptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

306.10718 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.11446 176.5
[M+Na]+ 329.09640 176.1
[M-H]- 305.09990 171.3
[M+NH4]+ 324.14100 189.2
[M+K]+ 345.07034 177.2
[M+H-H2O]+ 289.10444 166.6
[M+HCOO]- 351.10538 176.7
[M+CH3COO]- 365.12103 211.3
[M+Na-2H]- 327.08185 182.7
[M]+ 306.10663 189.2
[M]- 306.10773 189.2
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