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]+ 196.017526 137.5
[M+Na]+ 217.999468 148.8
[M-H]- 194.002974 139.7
[M+NH4]+ 213.044073 155.9
[M+K]+ 233.973408 145.3
[M+H-H2O]+ 178.007510 130.9
[M+HCOO]- 240.008451 155.1
[M+CH3COO]- 254.024101 150.8
[M+Na-2H]- 215.984916 138.7
[M]+ 195.00970142 139.5
[M]- 195.01079858 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.