CID 4962363

Methyl 4-isothiocyanatobutanoate

Structural Information

Molecular Formula
C6H9NO2S
SMILES
COC(=O)CCCN=C=S
InChI
InChI=1S/C6H9NO2S/c1-9-6(8)3-2-4-7-5-10/h2-4H2,1H3
InChIKey
RIAAMQLODIETQE-UHFFFAOYSA-N
Compound name
methyl 4-isothiocyanatobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

159.0354 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.04268 134.9
[M+Na]+ 182.02462 143.9
[M+NH4]+ 177.06922 142.3
[M+K]+ 197.99856 136.6
[M-H]- 158.02812 134.5
[M+Na-2H]- 180.01007 137.6
[M]+ 159.03485 136.2
[M]- 159.03595 136.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe