CID 8067

1-pentanethiol

Structural Information

Molecular Formula
C5H12S
SMILES
CCCCCS
InChI
InChI=1S/C5H12S/c1-2-3-4-5-6/h6H,2-5H2,1H3
InChIKey
ZRKMQKLGEQPLNS-UHFFFAOYSA-N
Compound name
pentane-1-thiol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

14
References

20564
Patents

104.06597 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 105.07325 120.7
[M+Na]+ 127.05519 131.9
[M+NH4]+ 122.09979 130.7
[M+K]+ 143.02913 123.2
[M-H]- 103.05869 121.8
[M+Na-2H]- 125.04064 125.1
[M]+ 104.06542 123.1
[M]- 104.06652 123.1
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