CID 1528822

2-sulfanyl-1h-imidazole-5-carboxylic acid

Structural Information

Molecular Formula
C4H4N2O2S
SMILES
C1=C(NC(=S)N1)C(=O)O
InChI
InChI=1S/C4H4N2O2S/c7-3(8)2-1-5-4(9)6-2/h1H,(H,7,8)(H2,5,6,9)
InChIKey
WXWUKJOVARUSTN-UHFFFAOYSA-N
Compound name
2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

143.99934 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.00662 126.1
[M+Na]+ 166.98856 135.8
[M-H]- 142.99206 124.0
[M+NH4]+ 162.03316 145.3
[M+K]+ 182.96250 131.8
[M+H-H2O]+ 126.99660 120.9
[M+HCOO]- 188.99754 140.5
[M+CH3COO]- 203.01319 162.2
[M+Na-2H]- 164.97401 127.5
[M]+ 143.99879 123.8
[M]- 143.99989 123.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe