CID 16228673

1170785-85-9

Structural Information

Molecular Formula
C10H10N2O3S
SMILES
CN1C=CN=C1SCC2=CC=C(O2)C(=O)O
InChI
InChI=1S/C10H10N2O3S/c1-12-5-4-11-10(12)16-6-7-2-3-8(15-7)9(13)14/h2-5H,6H2,1H3,(H,13,14)
InChIKey
OOYSVVKAMYDYRF-UHFFFAOYSA-N
Compound name
5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.04121 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.04849 149.5
[M+Na]+ 261.03043 160.7
[M-H]- 237.03393 154.9
[M+NH4]+ 256.07503 167.2
[M+K]+ 277.00437 158.9
[M+H-H2O]+ 221.03847 143.5
[M+HCOO]- 283.03941 168.3
[M+CH3COO]- 297.05506 185.0
[M+Na-2H]- 259.01588 149.9
[M]+ 238.04066 156.1
[M]- 238.04176 156.1
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.