CID 165504295

2-(2-isothiocyanatoethoxy)acetic acid

Structural Information

Molecular Formula
C5H7NO3S
SMILES
C(COCC(=O)O)N=C=S
InChI
InChI=1S/C5H7NO3S/c7-5(8)3-9-2-1-6-4-10/h1-3H2,(H,7,8)
InChIKey
BPDUDAITGBSPKY-UHFFFAOYSA-N
Compound name
2-(2-isothiocyanatoethoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

161.01466 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.021936 130.8
[M+Na]+ 184.003878 138.0
[M-H]- 160.007384 131.3
[M+NH4]+ 179.048483 151.5
[M+K]+ 199.977818 136.6
[M+H-H2O]+ 144.011920 125.4
[M+HCOO]- 206.012861 150.6
[M+CH3COO]- 220.028511 176.2
[M+Na-2H]- 181.989326 134.1
[M]+ 161.01411142 134.4
[M]- 161.01520858 134.4
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.