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]+ 162.02194 130.8
[M+Na]+ 184.00388 138.0
[M-H]- 160.00738 131.3
[M+NH4]+ 179.04848 151.5
[M+K]+ 199.97782 136.6
[M+H-H2O]+ 144.01192 125.4
[M+HCOO]- 206.01286 150.6
[M+CH3COO]- 220.02851 176.2
[M+Na-2H]- 181.98933 134.1
[M]+ 161.01411 134.4
[M]- 161.01521 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.