CID 38679

3-mercapto-2-butanone

Structural Information

Molecular Formula
C4H8OS
SMILES
CC(C(=O)C)S
InChI
InChI=1S/C4H8OS/c1-3(5)4(2)6/h4,6H,1-2H3
InChIKey
XLMPYCGSRHSSSX-UHFFFAOYSA-N
Compound name
3-sulfanylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

642
Patents

104.02959 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 105.036866 117.7
[M+Na]+ 127.018808 125.6
[M-H]- 103.022314 118.8
[M+NH4]+ 122.063413 141.4
[M+K]+ 142.992748 125.7
[M+H-H2O]+ 87.026850 113.6
[M+HCOO]- 149.027791 135.0
[M+CH3COO]- 163.043441 167.9
[M+Na-2H]- 125.004256 119.9
[M]+ 104.02904142 119.8
[M]- 104.03013858 119.8
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