CID 82372875

4-(thiophen-2-yl)-1h-1,2,3-triazole-5-carboxylic acid

Structural Information

Molecular Formula
C7H5N3O2S
SMILES
C1=CSC(=C1)C2=NNN=C2C(=O)O
InChI
InChI=1S/C7H5N3O2S/c11-7(12)6-5(8-10-9-6)4-2-1-3-13-4/h1-3H,(H,11,12)(H,8,9,10)
InChIKey
AHHZAPYQPKUUCI-UHFFFAOYSA-N
Compound name
5-thiophen-2-yl-2H-triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

195.01025 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.01753 137.5
[M+Na]+ 217.99947 148.8
[M-H]- 194.00297 139.7
[M+NH4]+ 213.04407 155.9
[M+K]+ 233.97341 145.3
[M+H-H2O]+ 178.00751 130.9
[M+HCOO]- 240.00845 155.1
[M+CH3COO]- 254.02410 150.8
[M+Na-2H]- 215.98492 138.7
[M]+ 195.00970 139.5
[M]- 195.01080 139.5
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.