CID 88030

3-(butylthio)propionaldehyde

Structural Information

Molecular Formula
C7H14OS
SMILES
CCCCSCCC=O
InChI
InChI=1S/C7H14OS/c1-2-3-6-9-7-4-5-8/h5H,2-4,6-7H2,1H3
InChIKey
QUTRYMHYEIGSRX-UHFFFAOYSA-N
Compound name
3-butylsulfanylpropanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

146.07654 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.083816 130.8
[M+Na]+ 169.065758 137.9
[M-H]- 145.069264 131.1
[M+NH4]+ 164.110363 152.9
[M+K]+ 185.039698 136.3
[M+H-H2O]+ 129.073800 125.9
[M+HCOO]- 191.074741 149.2
[M+CH3COO]- 205.090391 175.3
[M+Na-2H]- 167.051206 133.7
[M]+ 146.07599142 135.2
[M]- 146.07708858 135.2
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