CID 4961714

851288-52-3

Structural Information

Molecular Formula
C12H12N2O3S
SMILES
COC1=CC=CC(=C1)N2C=CN=C2SCC(=O)O
InChI
InChI=1S/C12H12N2O3S/c1-17-10-4-2-3-9(7-10)14-6-5-13-12(14)18-8-11(15)16/h2-7H,8H2,1H3,(H,15,16)
InChIKey
NXLTVMWPJNDKIJ-UHFFFAOYSA-N
Compound name
2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.05685 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.06413 157.1
[M+Na]+ 287.04607 166.1
[M-H]- 263.04957 160.7
[M+NH4]+ 282.09067 172.8
[M+K]+ 303.02001 162.4
[M+H-H2O]+ 247.05411 149.7
[M+HCOO]- 309.05505 173.7
[M+CH3COO]- 323.07070 190.8
[M+Na-2H]- 285.03152 157.7
[M]+ 264.05630 161.5
[M]- 264.05740 161.5
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.