CID 82532

3-thietanol

Structural Information

Molecular Formula
C3H6OS
SMILES
C1C(CS1)O
InChI
InChI=1S/C3H6OS/c4-3-1-5-2-3/h3-4H,1-2H2
InChIKey
YCGJWFCBFZPGJK-UHFFFAOYSA-N
Compound name
thietan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

312
Patents

90.01394 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 91.021216 107.8
[M+Na]+ 113.00316 113.6
[M-H]- 89.006664 110.2
[M+NH4]+ 108.04776 124.5
[M+K]+ 128.97710 115.8
[M+H-H2O]+ 73.011200 98.1
[M+HCOO]- 135.01214 124.2
[M+CH3COO]- 149.02779 163.4
[M+Na-2H]- 110.98861 112.3
[M]+ 90.013391 115.2
[M]- 90.014489 115.2
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