CID 6364

2-propanethiol

Structural Information

Molecular Formula
C3H8S
SMILES
CC(C)S
InChI
InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3
InChIKey
KJRCEJOSASVSRA-UHFFFAOYSA-N
Compound name
propane-2-thiol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

12
References

30312
Patents

76.03467 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 77.041946 110.6
[M+Na]+ 99.023888 118.9
[M-H]- 75.027394 111.9
[M+NH4]+ 94.068493 135.6
[M+K]+ 114.99783 119.2
[M+H-H2O]+ 59.031930 106.8
[M+HCOO]- 121.03287 128.8
[M+CH3COO]- 135.04852 163.1
[M+Na-2H]- 97.009336 114.5
[M]+ 76.034121 112.2
[M]- 76.035219 112.2
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