CID 10558

Isobutyl mercaptan

Structural Information

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

2D Structure

compound 2d structure
6
Annotation Hits

5
References

26553
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.