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]+ 161.03793 131.8
[M+Na]+ 183.01987 138.2
[M-H]- 159.02337 132.2
[M+NH4]+ 178.06447 152.2
[M+K]+ 198.99381 136.2
[M+H-H2O]+ 143.02791 126.0
[M+HCOO]- 205.02885 152.2
[M+CH3COO]- 219.04450 178.4
[M+Na-2H]- 181.00532 135.2
[M]+ 160.03010 132.9
[M]- 160.03120 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.