CID 2759914

206761-73-1

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 141.4
[M+Na]+ 210.05592 147.7
[M-H]- 186.05942 143.0
[M+NH4]+ 205.10052 161.9
[M+K]+ 226.02986 146.6
[M+H-H2O]+ 170.06396 135.6
[M+HCOO]- 232.06490 160.5
[M+CH3COO]- 246.08055 186.0
[M+Na-2H]- 208.04137 142.4
[M]+ 187.06615 145.9
[M]- 187.06725 145.9
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

No patent data available for this compound.