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

12
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 132.4
[M+Na]+ 183.01987 139.9
[M-H]- 159.02337 130.7
[M+NH4]+ 178.06447 151.4
[M+K]+ 198.99381 137.6
[M+H-H2O]+ 143.02791 126.3
[M+HCOO]- 205.02885 146.4
[M+CH3COO]- 219.04450 167.1
[M+Na-2H]- 181.00532 133.5
[M]+ 160.03010 131.1
[M]- 160.03120 131.1
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