CID 21444

Thiocyanatoacetic acid propyl ester

Structural Information

Molecular Formula
C6H9NO2S
SMILES
CCCOC(=O)CSC#N
InChI
InChI=1S/C6H9NO2S/c1-2-3-9-6(8)4-10-5-7/h2-4H2,1H3
InChIKey
CVNWOVUZADASQH-UHFFFAOYSA-N
Compound name
propyl 2-thiocyanatoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

159.0354 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.04268 128.7
[M+Na]+ 182.02462 137.8
[M+NH4]+ 177.06922 133.1
[M+K]+ 197.99856 128.5
[M-H]- 158.02812 121.0
[M+Na-2H]- 180.01007 129.6
[M]+ 159.03485 127.2
[M]- 159.03595 127.2
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