CID 11608

Isobutyl sulfide

Structural Information

Molecular Formula
C8H18S
SMILES
CC(C)CSCC(C)C
InChI
InChI=1S/C8H18S/c1-7(2)5-9-6-8(3)4/h7-8H,5-6H2,1-4H3
InChIKey
CMWSRWTXVQLHNX-UHFFFAOYSA-N
Compound name
2-methyl-1-(2-methylpropylsulfanyl)propane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

721
Patents

146.11292 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.12020 133.6
[M+Na]+ 169.10214 139.5
[M-H]- 145.10564 134.0
[M+NH4]+ 164.14674 155.8
[M+K]+ 185.07608 138.8
[M+H-H2O]+ 129.11018 128.8
[M+HCOO]- 191.11112 149.2
[M+CH3COO]- 205.12677 179.0
[M+Na-2H]- 167.08759 133.7
[M]+ 146.11237 136.5
[M]- 146.11347 136.5
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