CID 21818421

89180-62-1

Structural Information

Molecular Formula
C4H3NO2S2
SMILES
C1=C(NC(=S)S1)C(=O)O
InChI
InChI=1S/C4H3NO2S2/c6-3(7)2-1-9-4(8)5-2/h1H,(H,5,8)(H,6,7)
InChIKey
UZWWFFJHMATGGR-UHFFFAOYSA-N
Compound name
2-sulfanylidene-3H-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

54
Patents

160.96053 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.967806 127.9
[M+Na]+ 183.949748 138.1
[M-H]- 159.953254 128.4
[M+NH4]+ 178.994353 148.6
[M+K]+ 199.923688 133.5
[M+H-H2O]+ 143.957790 123.4
[M+HCOO]- 205.958731 139.2
[M+CH3COO]- 219.974381 167.1
[M+Na-2H]- 181.935196 127.6
[M]+ 160.95998142 127.9
[M]- 160.96107858 127.9
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