CID 21446

Thiocyanatoacetic acid ethyl ester

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

33
Patents

145.01974 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.027016 129.0
[M+Na]+ 168.008958 138.6
[M-H]- 144.012464 130.8
[M+NH4]+ 163.053563 149.1
[M+K]+ 183.982898 138.7
[M+H-H2O]+ 128.017000 117.9
[M+HCOO]- 190.017941 144.3
[M+CH3COO]- 204.033591 185.6
[M+Na-2H]- 165.994406 132.2
[M]+ 145.01919142 128.3
[M]- 145.02028858 128.3
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