CID 3007379

104940-95-6

Structural Information

Molecular Formula
C9H7N3OS
SMILES
C=C(C(=O)C1=CC=CS1)N2C=NC=N2
InChI
InChI=1S/C9H7N3OS/c1-7(12-6-10-5-11-12)9(13)8-3-2-4-14-8/h2-6H,1H2
InChIKey
IQQROUJOPXHGHJ-UHFFFAOYSA-N
Compound name
1-thiophen-2-yl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

205.03099 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.03827 142.7
[M+Na]+ 228.02021 153.3
[M-H]- 204.02371 147.1
[M+NH4]+ 223.06481 161.7
[M+K]+ 243.99415 150.7
[M+H-H2O]+ 188.02825 135.2
[M+HCOO]- 250.02919 161.6
[M+CH3COO]- 264.04484 156.3
[M+Na-2H]- 226.00566 143.2
[M]+ 205.03044 146.0
[M]- 205.03154 146.0
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.