CID 137944060

N-(2-hydroxyethyl)-2-isothiocyanatoacetamide

Structural Information

Molecular Formula
C5H8N2O2S
SMILES
C(CO)NC(=O)CN=C=S
InChI
InChI=1S/C5H8N2O2S/c8-2-1-7-5(9)3-6-4-10/h8H,1-3H2,(H,7,9)
InChIKey
XNLBALNYSMSVQT-UHFFFAOYSA-N
Compound name
N-(2-hydroxyethyl)-2-isothiocyanatoacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

160.03065 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.037926 131.8
[M+Na]+ 183.019868 138.2
[M-H]- 159.023374 132.2
[M+NH4]+ 178.064473 152.2
[M+K]+ 198.993808 136.2
[M+H-H2O]+ 143.027910 126.0
[M+HCOO]- 205.028851 152.2
[M+CH3COO]- 219.044501 178.4
[M+Na-2H]- 181.005316 135.2
[M]+ 160.03010142 132.9
[M]- 160.03119858 132.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.