CID 142361

Ethyl 2-isothiocyanatopropanoate

Structural Information

Molecular Formula
C6H9NO2S
SMILES
CCOC(=O)C(C)N=C=S
InChI
InChI=1S/C6H9NO2S/c1-3-9-6(8)5(2)7-4-10/h5H,3H2,1-2H3
InChIKey
ALJGYASQFZQQJX-UHFFFAOYSA-N
Compound name
ethyl 2-isothiocyanatopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

159.0354 Da
Monoisotopic Mass

2.5
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

literature stripe

Patent stripe

patents stripe