CID 8012

1-butanethiol

Structural Information

Molecular Formula
C4H10S
SMILES
CCCCS
InChI
InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3
InChIKey
WQAQPCDUOCURKW-UHFFFAOYSA-N
Compound name
butane-1-thiol
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

60
References

97605
Patents

90.05032 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 91.057596 114.8
[M+Na]+ 113.03954 123.0
[M-H]- 89.043044 115.8
[M+NH4]+ 108.08414 139.4
[M+K]+ 129.01348 122.6
[M+H-H2O]+ 73.047580 110.8
[M+HCOO]- 135.04852 133.8
[M+CH3COO]- 149.06417 165.4
[M+Na-2H]- 111.02499 119.3
[M]+ 90.049771 117.5
[M]- 90.050869 117.5
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

No patent data available for this compound.