CID 21893

(2,2-dimethyl-1,3-dithiolan-4-yl)methanol

Structural Information

Molecular Formula
C6H12OS2
SMILES
CC1(SCC(S1)CO)C
InChI
InChI=1S/C6H12OS2/c1-6(2)8-4-5(3-7)9-6/h5,7H,3-4H2,1-2H3
InChIKey
MPNNLCONPWKVOX-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-1,3-dithiolan-4-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

164.03296 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.040236 131.0
[M+Na]+ 187.022178 139.2
[M-H]- 163.025684 133.2
[M+NH4]+ 182.066783 155.6
[M+K]+ 202.996118 136.4
[M+H-H2O]+ 147.030220 127.7
[M+HCOO]- 209.031161 142.0
[M+CH3COO]- 223.046811 172.2
[M+Na-2H]- 185.007626 131.4
[M]+ 164.03241142 131.4
[M]- 164.03350858 131.4
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