CID 2757347

4-butylbenzenethiol

Structural Information

Molecular Formula
C10H14S
SMILES
CCCCC1=CC=C(C=C1)S
InChI
InChI=1S/C10H14S/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8,11H,2-4H2,1H3
InChIKey
PVQZSZNJUBQKJW-UHFFFAOYSA-N
Compound name
4-butylbenzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

496
Patents

166.08162 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.08890 133.3
[M+Na]+ 189.07084 141.6
[M-H]- 165.07434 137.4
[M+NH4]+ 184.11544 155.0
[M+K]+ 205.04478 138.6
[M+H-H2O]+ 149.07888 127.9
[M+HCOO]- 211.07982 152.3
[M+CH3COO]- 225.09547 179.5
[M+Na-2H]- 187.05629 137.0
[M]+ 166.08107 136.2
[M]- 166.08217 136.2
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