CID 225967

77275-25-3

Structural Information

Molecular Formula
C7H14OS
SMILES
CC(C)(C)SCCC=O
InChI
InChI=1S/C7H14OS/c1-7(2,3)9-6-4-5-8/h5H,4,6H2,1-3H3
InChIKey
KCLQOCORZSWYQC-UHFFFAOYSA-N
Compound name
3-tert-butylsulfanylpropanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

146.07654 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.083816 131.7
[M+Na]+ 169.065758 139.3
[M-H]- 145.069264 132.4
[M+NH4]+ 164.110363 154.1
[M+K]+ 185.039698 138.1
[M+H-H2O]+ 129.073800 127.5
[M+HCOO]- 191.074741 148.7
[M+CH3COO]- 205.090391 174.9
[M+Na-2H]- 167.051206 135.3
[M]+ 146.07599142 135.6
[M]- 146.07708858 135.6
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

patents stripe