CID 5714038

Terevalefim

Structural Information

Molecular Formula
C9H8N2S
SMILES
C1=CSC(=C1)/C=C/C2=CC=NN2
InChI
InChI=1S/C9H8N2S/c1-2-9(12-7-1)4-3-8-5-6-10-11-8/h1-7H,(H,10,11)/b4-3+
InChIKey
FOHWAQGURRYJFK-ONEGZZNKSA-N
Compound name
5-[(E)-2-thiophen-2-ylethenyl]-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

224
Patents

176.04082 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.04810 135.4
[M+Na]+ 199.03004 146.3
[M-H]- 175.03354 139.6
[M+NH4]+ 194.07464 156.7
[M+K]+ 215.00398 142.1
[M+H-H2O]+ 159.03808 128.9
[M+HCOO]- 221.03902 155.9
[M+CH3COO]- 235.05467 149.6
[M+Na-2H]- 197.01549 137.8
[M]+ 176.04027 136.9
[M]- 176.04137 136.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe