CID 82330

26403-08-7

Structural Information

Molecular Formula
C12H26S
SMILES
CCCCCCCCCC(C)(C)S
InChI
InChI=1S/C12H26S/c1-4-5-6-7-8-9-10-11-12(2,3)13/h13H,4-11H2,1-3H3
InChIKey
FRQQKWGDKVGLFI-UHFFFAOYSA-N
Compound name
2-methylundecane-2-thiol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

29849
Patents

202.17552 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.18280 151.4
[M+Na]+ 225.16474 156.7
[M-H]- 201.16824 151.2
[M+NH4]+ 220.20934 171.6
[M+K]+ 241.13868 154.3
[M+H-H2O]+ 185.17278 146.3
[M+HCOO]- 247.17372 166.3
[M+CH3COO]- 261.18937 189.8
[M+Na-2H]- 223.15019 152.4
[M]+ 202.17497 156.6
[M]- 202.17607 156.6
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