CID 32202

Ethyl isothiocyanatoacetate

Structural Information

Molecular Formula
C5H7NO2S
SMILES
CCOC(=O)CN=C=S
InChI
InChI=1S/C5H7NO2S/c1-2-8-5(7)3-6-4-9/h2-3H2,1H3
InChIKey
IYPSSPPKMLXXRN-UHFFFAOYSA-N
Compound name
ethyl 2-isothiocyanatoacetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

252
Patents

145.01974 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.02702 130.7
[M+Na]+ 168.00896 139.9
[M+NH4]+ 163.05356 138.3
[M+K]+ 183.98290 132.7
[M-H]- 144.01246 130.3
[M+Na-2H]- 165.99441 133.6
[M]+ 145.01919 132.0
[M]- 145.02029 132.0
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