CID 21959000

(thian-3-yl)methanol

Structural Information

Molecular Formula
C6H12OS
SMILES
C1CC(CSC1)CO
InChI
InChI=1S/C6H12OS/c7-4-6-2-1-3-8-5-6/h6-7H,1-5H2
InChIKey
ZQWJQNSOLHKOGY-UHFFFAOYSA-N
Compound name
thian-3-ylmethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

132.06088 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.068156 125.9
[M+Na]+ 155.050098 131.2
[M-H]- 131.053604 127.6
[M+NH4]+ 150.094703 147.5
[M+K]+ 171.024038 129.5
[M+H-H2O]+ 115.058140 121.0
[M+HCOO]- 177.059081 140.5
[M+CH3COO]- 191.074731 166.6
[M+Na-2H]- 153.035546 128.9
[M]+ 132.06033142 122.2
[M]- 132.06142858 122.2
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