CID 3041052

53408-89-2

Structural Information

Molecular Formula
C7H16OS
SMILES
CCCCSCC(C)O
InChI
InChI=1S/C7H16OS/c1-3-4-5-9-6-7(2)8/h7-8H,3-6H2,1-2H3
InChIKey
AHGMUPNIMIWBRK-UHFFFAOYSA-N
Compound name
1-butylsulfanylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

148.0922 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.09948 133.2
[M+Na]+ 171.08142 139.3
[M-H]- 147.08492 132.1
[M+NH4]+ 166.12602 154.5
[M+K]+ 187.05536 137.7
[M+H-H2O]+ 131.08946 128.5
[M+HCOO]- 193.09040 148.8
[M+CH3COO]- 207.10605 174.3
[M+Na-2H]- 169.06687 134.4
[M]+ 148.09165 135.8
[M]- 148.09275 135.8
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