CID 2759914

Methyl dl-2-isothiocyanatocaproate

Structural Information

Molecular Formula
C8H13NO2S
SMILES
CCCCC(C(=O)OC)N=C=S
InChI
InChI=1S/C8H13NO2S/c1-3-4-5-7(9-6-12)8(10)11-2/h7H,3-5H2,1-2H3
InChIKey
VUAHMTCGCWAEQT-UHFFFAOYSA-N
Compound name
methyl 2-isothiocyanatohexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

187.0667 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.07398 143.7
[M+Na]+ 210.05592 151.9
[M+NH4]+ 205.10052 150.6
[M+K]+ 226.02986 144.9
[M-H]- 186.05942 142.9
[M+Na-2H]- 208.04137 145.6
[M]+ 187.06615 144.7
[M]- 187.06725 144.7
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

No patent data available for this compound.