CID 170835732

Chebi:229685

Structural Information

Molecular Formula
C7H10N2O3S
SMILES
CSC1=NC(=C(N1)CCC(=O)O)O
InChI
InChI=1S/C7H10N2O3S/c1-13-7-8-4(6(12)9-7)2-3-5(10)11/h12H,2-3H2,1H3,(H,8,9)(H,10,11)
InChIKey
NYBVERBMQHENFN-UHFFFAOYSA-N
Compound name
3-(4-hydroxy-2-methylsulfanyl-1H-imidazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.04121 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.04849 142.0
[M+Na]+ 225.03043 150.7
[M-H]- 201.03393 139.7
[M+NH4]+ 220.07503 159.0
[M+K]+ 241.00437 147.1
[M+H-H2O]+ 185.03847 136.3
[M+HCOO]- 247.03941 155.4
[M+CH3COO]- 261.05506 175.4
[M+Na-2H]- 223.01588 141.5
[M]+ 202.04066 143.2
[M]- 202.04176 143.2
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.