CID 59850428

Schembl1616675

Structural Information

Molecular Formula
C12H26S
SMILES
CC(CC(C)(C)C)C(C)C(C)(C)S
InChI
InChI=1S/C12H26S/c1-9(8-11(3,4)5)10(2)12(6,7)13/h9-10,13H,8H2,1-7H3
InChIKey
WZAPHLKBQUBTHP-UHFFFAOYSA-N
Compound name
2,3,4,6,6-pentamethylheptane-2-thiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

157
Patents

202.17552 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.18280 149.5
[M+Na]+ 225.16474 154.7
[M-H]- 201.16824 149.8
[M+NH4]+ 220.20934 169.8
[M+K]+ 241.13868 153.8
[M+H-H2O]+ 185.17278 145.2
[M+HCOO]- 247.17372 160.9
[M+CH3COO]- 261.18937 191.1
[M+Na-2H]- 223.15019 149.4
[M]+ 202.17497 152.9
[M]- 202.17607 152.9
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