CID 118513879

4-formyl-1-methyl-1h-pyrazole-3-carbonitrile

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]+ 136.050536 122.1
[M+Na]+ 158.032478 133.9
[M-H]- 134.035984 123.0
[M+NH4]+ 153.077083 141.0
[M+K]+ 174.006418 132.3
[M+H-H2O]+ 118.040520 108.6
[M+HCOO]- 180.041461 142.3
[M+CH3COO]- 194.057111 185.5
[M+Na-2H]- 156.017926 127.8
[M]+ 135.04271142 118.6
[M]- 135.04380858 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