CID 10560

2-butanethiol

Structural Information

Molecular Formula
C4H10S
SMILES
CCC(C)S
InChI
InChI=1S/C4H10S/c1-3-4(2)5/h4-5H,3H2,1-2H3
InChIKey
LOCHFZBWPCLPAN-UHFFFAOYSA-N
Compound name
butane-2-thiol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

8
References

23736
Patents

90.05032 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 91.057596 115.2
[M+Na]+ 113.03954 123.1
[M-H]- 89.043044 116.3
[M+NH4]+ 108.08414 139.7
[M+K]+ 129.01348 123.1
[M+H-H2O]+ 73.047580 111.2
[M+HCOO]- 135.04852 133.1
[M+CH3COO]- 149.06417 166.2
[M+Na-2H]- 111.02499 118.5
[M]+ 90.049771 117.2
[M]- 90.050869 117.2
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