CID 45792023

5-(2-methyl-1,3-thiazol-4-yl)thiophene-3-carboxylic acid

Structural Information

Molecular Formula
C9H7NO2S2
SMILES
CC1=NC(=CS1)C2=CC(=CS2)C(=O)O
InChI
InChI=1S/C9H7NO2S2/c1-5-10-7(4-13-5)8-2-6(3-14-8)9(11)12/h2-4H,1H3,(H,11,12)
InChIKey
TWXUVNYVLSBNHK-UHFFFAOYSA-N
Compound name
5-(2-methyl-1,3-thiazol-4-yl)thiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.99182 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.999096 146.1
[M+Na]+ 247.981038 158.2
[M-H]- 223.984544 152.2
[M+NH4]+ 243.025643 167.3
[M+K]+ 263.954978 154.1
[M+H-H2O]+ 207.989080 141.4
[M+HCOO]- 269.990021 161.5
[M+CH3COO]- 284.005671 160.1
[M+Na-2H]- 245.966486 144.3
[M]+ 224.99127142 151.2
[M]- 224.99236858 151.2
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.