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]+ 160.04268 132.3
[M+Na]+ 182.02462 139.5
[M-H]- 158.02812 134.3
[M+NH4]+ 177.06922 154.0
[M+K]+ 197.99856 138.9
[M+H-H2O]+ 142.03266 126.9
[M+HCOO]- 204.03360 152.0
[M+CH3COO]- 218.04925 180.0
[M+Na-2H]- 180.01007 134.3
[M]+ 159.03485 136.1
[M]- 159.03595 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