CID 62677143

3-(3-amino-5-methyl-1h-pyrazol-1-yl)benzonitrile

Structural Information

Molecular Formula
C11H10N4
SMILES
CC1=CC(=NN1C2=CC=CC(=C2)C#N)N
InChI
InChI=1S/C11H10N4/c1-8-5-11(13)14-15(8)10-4-2-3-9(6-10)7-12/h2-6H,1H3,(H2,13,14)
InChIKey
NKXKRLLDQYLLNO-UHFFFAOYSA-N
Compound name
3-(3-amino-5-methylpyrazol-1-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

198.09055 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.097826 144.4
[M+Na]+ 221.079768 155.5
[M-H]- 197.083274 147.1
[M+NH4]+ 216.124373 160.2
[M+K]+ 237.053708 150.7
[M+H-H2O]+ 181.087810 129.3
[M+HCOO]- 243.088751 164.1
[M+CH3COO]- 257.104401 155.7
[M+Na-2H]- 219.065216 148.0
[M]+ 198.09000142 138.2
[M]- 198.09109858 138.2
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