CID 118513879

Schembl17260787

Structural Information

Molecular Formula
C6H5N3O
SMILES
CN1C=C(C(=N1)C#N)C=O
InChI
InChI=1S/C6H5N3O/c1-9-3-5(4-10)6(2-7)8-9/h3-4H,1H3
InChIKey
QOHZGMZTDCSLOE-UHFFFAOYSA-N
Compound name
4-formyl-1-methylpyrazole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

135.04326 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.05054 122.1
[M+Na]+ 158.03248 133.9
[M-H]- 134.03598 123.0
[M+NH4]+ 153.07708 141.0
[M+K]+ 174.00642 132.3
[M+H-H2O]+ 118.04052 108.6
[M+HCOO]- 180.04146 142.3
[M+CH3COO]- 194.05711 185.5
[M+Na-2H]- 156.01793 127.8
[M]+ 135.04271 118.6
[M]- 135.04381 118.6
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

patents stripe