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]+ 239.048486 149.5
[M+Na]+ 261.030428 160.7
[M-H]- 237.033934 154.9
[M+NH4]+ 256.075033 167.2
[M+K]+ 277.004368 158.9
[M+H-H2O]+ 221.038470 143.5
[M+HCOO]- 283.039411 168.3
[M+CH3COO]- 297.055061 185.0
[M+Na-2H]- 259.015876 149.9
[M]+ 238.04066142 156.1
[M]- 238.04175858 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.