CID 22054419

Pyrazole-3(4)-carbaldehyde

Structural Information

Molecular Formula
C4H4N2O
SMILES
C1=CN(N=C1)C=O
InChI
InChI=1S/C4H4N2O/c7-4-6-3-1-2-5-6/h1-4H
InChIKey
DXKXZXHDDYMNSU-UHFFFAOYSA-N
Compound name
pyrazole-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2028
Patents

96.032364 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 97.039640 113.5
[M+Na]+ 119.021582 123.3
[M-H]- 95.025088 114.8
[M+NH4]+ 114.066187 135.9
[M+K]+ 134.995522 122.8
[M+H-H2O]+ 79.029624 107.0
[M+HCOO]- 141.030565 138.2
[M+CH3COO]- 155.046215 162.9
[M+Na-2H]- 117.007030 122.0
[M]+ 96.03181542 114.0
[M]- 96.03291258 114.0
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