CID 314325

(4,5-dihydro-1h-imidazol-2-ylsulfanyl)acetic acid

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

11
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.