CID 660147

5-amino-1-benzyl-1h-pyrazole-4-carbonitrile

Structural Information

Molecular Formula
C11H10N4
SMILES
C1=CC=C(C=C1)CN2C(=C(C=N2)C#N)N
InChI
InChI=1S/C11H10N4/c12-6-10-7-14-15(11(10)13)8-9-4-2-1-3-5-9/h1-5,7H,8,13H2
InChIKey
GAVXFBPVQOBHDS-UHFFFAOYSA-N
Compound name
5-amino-1-benzylpyrazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

14
Patents

198.09055 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.097826 144.0
[M+Na]+ 221.079768 154.3
[M-H]- 197.083274 146.3
[M+NH4]+ 216.124373 159.5
[M+K]+ 237.053708 149.4
[M+H-H2O]+ 181.087810 128.5
[M+HCOO]- 243.088751 163.7
[M+CH3COO]- 257.104401 155.0
[M+Na-2H]- 219.065216 148.3
[M]+ 198.09000142 137.4
[M]- 198.09109858 137.4
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