CID 74690

Propanethioic acid

Structural Information

Molecular Formula
C3H6OS
SMILES
CCC(=O)S
InChI
InChI=1S/C3H6OS/c1-2-3(4)5/h2H2,1H3,(H,4,5)
InChIKey
KOODSCBKXPPKHE-UHFFFAOYSA-N
Compound name
propanethioic S-acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

8792
Patents

90.01394 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 91.021216 113.1
[M+Na]+ 113.00316 121.6
[M-H]- 89.006664 114.3
[M+NH4]+ 108.04776 137.4
[M+K]+ 128.97710 121.6
[M+H-H2O]+ 73.011200 109.1
[M+HCOO]- 135.01214 131.7
[M+CH3COO]- 149.02779 164.0
[M+Na-2H]- 110.98861 116.9
[M]+ 90.013391 115.4
[M]- 90.014489 115.4
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