CID 4226105

2,4,4-trimethylpentane-1-thiol

Structural Information

Molecular Formula
C8H18S
SMILES
CC(CC(C)(C)C)CS
InChI
InChI=1S/C8H18S/c1-7(6-9)5-8(2,3)4/h7,9H,5-6H2,1-4H3
InChIKey
QBYFFKSXZRCMQR-UHFFFAOYSA-N
Compound name
2,4,4-trimethylpentane-1-thiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

146.11292 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.12020 133.5
[M+Na]+ 169.10214 140.2
[M-H]- 145.10564 134.1
[M+NH4]+ 164.14674 155.9
[M+K]+ 185.07608 139.4
[M+H-H2O]+ 129.11018 129.2
[M+HCOO]- 191.11112 148.6
[M+CH3COO]- 205.12677 177.8
[M+Na-2H]- 167.08759 135.4
[M]+ 146.11237 136.4
[M]- 146.11347 136.4
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