CID 24815611

4h-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid

Structural Information

Molecular Formula
C6H4N2O2S
SMILES
C1=C(NC2=C1SC=N2)C(=O)O
InChI
InChI=1S/C6H4N2O2S/c9-6(10)3-1-4-5(8-3)7-2-11-4/h1-2,8H,(H,9,10)
InChIKey
LUMJVOCXIGRWEH-UHFFFAOYSA-N
Compound name
4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

45
Patents

167.99934 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.006616 131.0
[M+Na]+ 190.988558 142.7
[M-H]- 166.992064 132.1
[M+NH4]+ 186.033163 153.1
[M+K]+ 206.962498 139.8
[M+H-H2O]+ 150.996600 126.3
[M+HCOO]- 212.997541 148.6
[M+CH3COO]- 227.013191 145.1
[M+Na-2H]- 188.974006 133.7
[M]+ 167.99879142 133.7
[M]- 167.99988858 133.7
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