CID 7160618

Methyl l-2-isothiocyanato-4-methylvalerate

Structural Information

Molecular Formula
C8H13NO2S
SMILES
CC(C)C[C@@H](C(=O)OC)N=C=S
InChI
InChI=1S/C8H13NO2S/c1-6(2)4-7(9-5-12)8(10)11-3/h6-7H,4H2,1-3H3/t7-/m0/s1
InChIKey
GKWLTOCCLNATHO-ZETCQYMHSA-N
Compound name
methyl (2S)-2-isothiocyanato-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

187.0667 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.07398 141.6
[M+Na]+ 210.05592 147.6
[M-H]- 186.05942 143.3
[M+NH4]+ 205.10052 162.1
[M+K]+ 226.02986 147.0
[M+H-H2O]+ 170.06396 135.8
[M+HCOO]- 232.06490 159.6
[M+CH3COO]- 246.08055 186.9
[M+Na-2H]- 208.04137 141.5
[M]+ 187.06615 145.5
[M]- 187.06725 145.5
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