CID 7848

1-propanethiol

Structural Information

Molecular Formula
C3H8S
SMILES
CCCS
InChI
InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3
InChIKey
SUVIGLJNEAMWEG-UHFFFAOYSA-N
Compound name
propane-1-thiol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

121
References

90675
Patents

76.03467 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 77.041946 110.3
[M+Na]+ 99.023888 118.9
[M-H]- 75.027394 111.5
[M+NH4]+ 94.068493 135.4
[M+K]+ 114.99783 118.7
[M+H-H2O]+ 59.031930 106.5
[M+HCOO]- 121.03287 129.6
[M+CH3COO]- 135.04852 162.3
[M+Na-2H]- 97.009336 115.3
[M]+ 76.034121 112.5
[M]- 76.035219 112.5
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.