CID 3614283

4-heptylsulfanyl-phenol

Structural Information

Molecular Formula
C13H20OS
SMILES
CCCCCCCSC1=CC=C(C=C1)O
InChI
InChI=1S/C13H20OS/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7-10,14H,2-6,11H2,1H3
InChIKey
ZXEYXYIYGROBMR-UHFFFAOYSA-N
Compound name
4-heptylsulfanylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

224.12349 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.13077 151.0
[M+Na]+ 247.11271 157.4
[M-H]- 223.11621 152.9
[M+NH4]+ 242.15731 169.5
[M+K]+ 263.08665 153.1
[M+H-H2O]+ 207.12075 144.9
[M+HCOO]- 269.12169 167.7
[M+CH3COO]- 283.13734 187.7
[M+Na-2H]- 245.09816 152.7
[M]+ 224.12294 154.5
[M]- 224.12404 154.5
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