CID 54595868

1284940-06-2

Structural Information

Molecular Formula
C8H7N3O2S
SMILES
C1=CSC(=C1)CN2C=C(N=N2)C(=O)O
InChI
InChI=1S/C8H7N3O2S/c12-8(13)7-5-11(10-9-7)4-6-2-1-3-14-6/h1-3,5H,4H2,(H,12,13)
InChIKey
LIPJPDDZGVNURO-UHFFFAOYSA-N
Compound name
1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

209.0259 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.03318 141.5
[M+Na]+ 232.01512 152.8
[M-H]- 208.01862 144.9
[M+NH4]+ 227.05972 160.1
[M+K]+ 247.98906 150.1
[M+H-H2O]+ 192.02316 134.6
[M+HCOO]- 254.02410 160.3
[M+CH3COO]- 268.03975 155.2
[M+Na-2H]- 230.00057 142.7
[M]+ 209.02535 145.7
[M]- 209.02645 145.7
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.