CID 45791097

Methyl n-(thioxomethylene)norvalinate

Structural Information

Molecular Formula
C7H11NO2S
SMILES
CCCC(C(=O)OC)N=C=S
InChI
InChI=1S/C7H11NO2S/c1-3-4-6(8-5-11)7(9)10-2/h6H,3-4H2,1-2H3
InChIKey
MTFCKGYUNKZCRD-UHFFFAOYSA-N
Compound name
methyl 2-isothiocyanatopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

173.05106 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.05834 139.4
[M+Na]+ 196.04028 147.8
[M+NH4]+ 191.08488 146.5
[M+K]+ 212.01422 141.1
[M-H]- 172.04378 138.7
[M+Na-2H]- 194.02573 141.6
[M]+ 173.05051 140.5
[M]- 173.05161 140.5
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

No patent data available for this compound.