CID 314325

34283-85-7

Structural Information

Molecular Formula
C5H8N2O2S
SMILES
C1CN=C(N1)SCC(=O)O
InChI
InChI=1S/C5H8N2O2S/c8-4(9)3-10-5-6-1-2-7-5/h1-3H2,(H,6,7)(H,8,9)
InChIKey
MXQQZVRKFFMIKG-UHFFFAOYSA-N
Compound name
2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

160.03065 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.03793 133.2
[M+Na]+ 183.01987 141.6
[M+NH4]+ 178.06447 140.0
[M+K]+ 198.99381 137.6
[M-H]- 159.02337 131.5
[M+Na-2H]- 181.00532 135.5
[M]+ 160.03010 133.9
[M]- 160.03120 133.9
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