CID 70236

1,5-pentanedithiol

Structural Information

Molecular Formula
C5H12S2
SMILES
C(CCS)CCS
InChI
InChI=1S/C5H12S2/c6-4-2-1-3-5-7/h6-7H,1-5H2
InChIKey
KMTUBAIXCBHPIZ-UHFFFAOYSA-N
Compound name
pentane-1,5-dithiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4495
Patents

136.03804 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.04532 123.9
[M+Na]+ 159.02726 131.6
[M-H]- 135.03076 124.4
[M+NH4]+ 154.07186 146.5
[M+K]+ 175.00120 129.1
[M+H-H2O]+ 119.03530 119.2
[M+HCOO]- 181.03624 136.5
[M+CH3COO]- 195.05189 173.5
[M+Na-2H]- 157.01271 125.1
[M]+ 136.03749 127.5
[M]- 136.03859 127.5
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