CID 131448454

2092229-94-0

Structural Information

Molecular Formula
C6H5N3O2S
SMILES
CN1C2=C(C=C(S2)C(=O)O)N=N1
InChI
InChI=1S/C6H5N3O2S/c1-9-5-3(7-8-9)2-4(12-5)6(10)11/h2H,1H3,(H,10,11)
InChIKey
OQTVSCBDDJNOKI-UHFFFAOYSA-N
Compound name
3-methylthieno[2,3-d]triazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

183.01025 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.01753 134.5
[M+Na]+ 205.99947 147.6
[M-H]- 182.00297 136.0
[M+NH4]+ 201.04407 155.7
[M+K]+ 221.97341 145.3
[M+H-H2O]+ 166.00751 129.1
[M+HCOO]- 228.00845 152.3
[M+CH3COO]- 242.02410 148.9
[M+Na-2H]- 203.98492 136.7
[M]+ 183.00970 139.9
[M]- 183.01080 139.9
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.