CID 82593537

Thietane-3-carbaldehyde

Structural Information

Molecular Formula
C4H6OS
SMILES
C1C(CS1)C=O
InChI
InChI=1S/C4H6OS/c5-1-4-2-6-3-4/h1,4H,2-3H2
InChIKey
QVPKYEXPOSXHHU-UHFFFAOYSA-N
Compound name
thietane-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

113
Patents

102.01394 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 103.02122 110.0
[M+Na]+ 125.00316 116.2
[M-H]- 101.00666 113.8
[M+NH4]+ 120.04776 127.0
[M+K]+ 140.97710 118.6
[M+H-H2O]+ 85.011200 100.1
[M+HCOO]- 147.01214 127.8
[M+CH3COO]- 161.02779 168.1
[M+Na-2H]- 122.98861 114.6
[M]+ 102.01339 119.0
[M]- 102.01449 119.0
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