CID 20163409

Pentadecane-7-thiol

Structural Information

Molecular Formula
C15H32S
SMILES
CCCCCCCCC(CCCCCC)S
InChI
InChI=1S/C15H32S/c1-3-5-7-9-10-12-14-15(16)13-11-8-6-4-2/h15-16H,3-14H2,1-2H3
InChIKey
NBXRDXZMQMJINQ-UHFFFAOYSA-N
Compound name
pentadecane-7-thiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

244.22247 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.229746 164.5
[M+Na]+ 267.211688 167.8
[M-H]- 243.215194 163.4
[M+NH4]+ 262.256293 182.9
[M+K]+ 283.185628 164.7
[M+H-H2O]+ 227.219730 158.3
[M+HCOO]- 289.220671 178.9
[M+CH3COO]- 303.236321 199.1
[M+Na-2H]- 265.197136 162.2
[M]+ 244.22192142 170.6
[M]- 244.22301858 170.6
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