CID 522753

1,2,4,5,7-pentathiocane

Structural Information

Molecular Formula
C3H6S5
SMILES
C1SCSSCSS1
InChI
InChI=1S/C3H6S5/c1-4-2-6-8-3-7-5-1/h1-3H2
InChIKey
QFHGOPGLIADNQA-UHFFFAOYSA-N
Compound name
1,2,4,5,7-pentathiocane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

201.9073 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.91458 136.0
[M+Na]+ 224.89652 140.4
[M-H]- 200.90002 136.1
[M+NH4]+ 219.94112 143.6
[M+K]+ 240.87046 137.5
[M+H-H2O]+ 184.90456 133.1
[M+HCOO]- 246.90550 133.6
[M+CH3COO]- 260.92115 139.7
[M+Na-2H]- 222.88197 135.7
[M]+ 201.90675 131.8
[M]- 201.90785 131.8
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