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 136.9
[M+Na]+ 196.04028 143.6
[M-H]- 172.04378 138.7
[M+NH4]+ 191.08488 158.0
[M+K]+ 212.01422 142.8
[M+H-H2O]+ 156.04832 131.2
[M+HCOO]- 218.04926 156.3
[M+CH3COO]- 232.06491 183.0
[M+Na-2H]- 194.02573 138.4
[M]+ 173.05051 141.0
[M]- 173.05161 141.0
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.