CID 18968246

Thiolane-3-carbaldehyde

Structural Information

Molecular Formula
C5H8OS
SMILES
C1CSCC1C=O
InChI
InChI=1S/C5H8OS/c6-3-5-1-2-7-4-5/h3,5H,1-2,4H2
InChIKey
XZIKOTWVTCVFDP-UHFFFAOYSA-N
Compound name
thiolane-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

191
Patents

116.02959 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.03687 122.0
[M+Na]+ 139.01881 129.7
[M-H]- 115.02231 125.7
[M+NH4]+ 134.06341 146.8
[M+K]+ 154.99275 128.7
[M+H-H2O]+ 99.026850 117.4
[M+HCOO]- 161.02779 140.8
[M+CH3COO]- 175.04344 165.3
[M+Na-2H]- 137.00426 124.4
[M]+ 116.02904 121.4
[M]- 116.03014 121.4
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