CID 519823

3-methyl-2-butanethiol

Structural Information

Molecular Formula
C5H12S
SMILES
CC(C)C(C)S
InChI
InChI=1S/C5H12S/c1-4(2)5(3)6/h4-6H,1-3H3
InChIKey
BFLXFRNPNMTTAA-UHFFFAOYSA-N
Compound name
3-methylbutane-2-thiol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

3569
Patents

104.06597 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 105.07325 119.9
[M+Na]+ 127.05519 127.1
[M-H]- 103.05869 120.8
[M+NH4]+ 122.09979 143.7
[M+K]+ 143.02913 127.2
[M+H-H2O]+ 87.063230 115.7
[M+HCOO]- 149.06417 136.4
[M+CH3COO]- 163.07982 170.0
[M+Na-2H]- 125.04064 121.6
[M]+ 104.06542 121.6
[M]- 104.06652 121.6
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