CID 12747521

1-methyl-1h-pyrazole-4-carbonitrile

Structural Information

Molecular Formula
C5H5N3
SMILES
CN1C=C(C=N1)C#N
InChI
InChI=1S/C5H5N3/c1-8-4-5(2-6)3-7-8/h3-4H,1H3
InChIKey
NIBQNKBEGIMBSV-UHFFFAOYSA-N
Compound name
1-methylpyrazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

348
Patents

107.04835 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 108.055626 116.1
[M+Na]+ 130.037568 127.3
[M-H]- 106.041074 116.8
[M+NH4]+ 125.082173 135.8
[M+K]+ 146.011508 125.9
[M+H-H2O]+ 90.045610 102.5
[M+HCOO]- 152.046551 136.2
[M+CH3COO]- 166.062201 180.9
[M+Na-2H]- 128.023016 123.0
[M]+ 107.04780142 111.4
[M]- 107.04889858 111.4
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