CID 33589

2-isopropyl-1,3-dithiolane

Structural Information

Molecular Formula
C6H12S2
SMILES
CC(C)C1SCCS1
InChI
InChI=1S/C6H12S2/c1-5(2)6-7-3-4-8-6/h5-6H,3-4H2,1-2H3
InChIKey
CMOLCULWXQDIMM-UHFFFAOYSA-N
Compound name
2-propan-2-yl-1,3-dithiolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

148.03804 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.04532 129.9
[M+Na]+ 171.02726 136.9
[M-H]- 147.03076 133.3
[M+NH4]+ 166.07186 153.7
[M+K]+ 187.00120 135.1
[M+H-H2O]+ 131.03530 125.2
[M+HCOO]- 193.03624 141.1
[M+CH3COO]- 207.05189 173.2
[M+Na-2H]- 169.01271 128.3
[M]+ 148.03749 129.4
[M]- 148.03859 129.4
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