CID 2759913

Methyl 2-isothiocyanatobutanoate

Structural Information

Molecular Formula
C6H9NO2S
SMILES
CCC(C(=O)OC)N=C=S
InChI
InChI=1S/C6H9NO2S/c1-3-5(7-4-10)6(8)9-2/h5H,3H2,1-2H3
InChIKey
JQEICALGZPXFNA-UHFFFAOYSA-N
Compound name
methyl 2-isothiocyanatobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

159.0354 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.042676 132.3
[M+Na]+ 182.024618 139.5
[M-H]- 158.028124 134.3
[M+NH4]+ 177.069223 154.0
[M+K]+ 197.998558 138.9
[M+H-H2O]+ 142.032660 126.9
[M+HCOO]- 204.033601 152.0
[M+CH3COO]- 218.049251 180.0
[M+Na-2H]- 180.010066 134.3
[M]+ 159.03485142 136.1
[M]- 159.03594858 136.1
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