CID 210810

1-pentanethiol, 5-amino-, hydrogen sulfate

Structural Information

Molecular Formula
C5H13NO3S2
SMILES
C(CCN)CCSS(=O)(=O)O
InChI
InChI=1S/C5H13NO3S2/c6-4-2-1-3-5-10-11(7,8)9/h1-6H2,(H,7,8,9)
InChIKey
ULFADZCQQPUNCM-UHFFFAOYSA-N
Compound name
1-amino-5-sulfosulfanylpentane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

199.03369 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.04097 140.2
[M+Na]+ 222.02291 146.5
[M-H]- 198.02641 138.0
[M+NH4]+ 217.06751 158.3
[M+K]+ 237.99685 142.3
[M+H-H2O]+ 182.03095 134.7
[M+HCOO]- 244.03189 151.0
[M+CH3COO]- 258.04754 179.1
[M+Na-2H]- 220.00836 141.5
[M]+ 199.03314 142.0
[M]- 199.03424 142.0
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

patents stripe