CID 737231

3-(thiophen-2-yl)-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C8H6N2OS
SMILES
C1=CSC(=C1)C2=C(C=NN2)C=O
InChI
InChI=1S/C8H6N2OS/c11-5-6-4-9-10-8(6)7-2-1-3-12-7/h1-5H,(H,9,10)
InChIKey
DDQIKYLVCQKLHT-UHFFFAOYSA-N
Compound name
5-thiophen-2-yl-1H-pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

178.02008 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.02736 134.2
[M+Na]+ 201.00930 146.1
[M-H]- 177.01280 138.8
[M+NH4]+ 196.05390 155.5
[M+K]+ 216.98324 142.4
[M+H-H2O]+ 161.01734 128.0
[M+HCOO]- 223.01828 155.1
[M+CH3COO]- 237.03393 148.9
[M+Na-2H]- 198.99475 136.4
[M]+ 178.01953 137.1
[M]- 178.02063 137.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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