CID 96632803

Pyrrolo[2,1-b][1,3]thiazole-5-carboxylic acid

Structural Information

Molecular Formula
C7H5NO2S
SMILES
C1=CSC2=CC=C(N21)C(=O)O
InChI
InChI=1S/C7H5NO2S/c9-7(10)5-1-2-6-8(5)3-4-11-6/h1-4H,(H,9,10)
InChIKey
USIIRSQELKECJG-UHFFFAOYSA-N
Compound name
pyrrolo[2,1-b][1,3]thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

167.0041 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.01138 131.7
[M+Na]+ 189.99332 143.4
[M-H]- 165.99682 135.4
[M+NH4]+ 185.03792 155.9
[M+K]+ 205.96726 141.1
[M+H-H2O]+ 150.00136 127.4
[M+HCOO]- 212.00230 151.7
[M+CH3COO]- 226.01795 146.8
[M+Na-2H]- 187.97877 134.5
[M]+ 167.00355 136.1
[M]- 167.00465 136.1
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.