CID 3546441

1-benzyl-1h-pyrazole

Structural Information

Molecular Formula
C10H10N2
SMILES
C1=CC=C(C=C1)CN2C=CC=N2
InChI
InChI=1S/C10H10N2/c1-2-5-10(6-3-1)9-12-8-4-7-11-12/h1-8H,9H2
InChIKey
AKQAJYLKBCWJBV-UHFFFAOYSA-N
Compound name
1-benzylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1185
Patents

158.0844 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.09168 131.4
[M+Na]+ 181.07362 139.8
[M-H]- 157.07712 135.4
[M+NH4]+ 176.11822 151.1
[M+K]+ 197.04756 136.9
[M+H-H2O]+ 141.08166 123.3
[M+HCOO]- 203.08260 155.4
[M+CH3COO]- 217.09825 145.2
[M+Na-2H]- 179.05907 139.1
[M]+ 158.08385 130.9
[M]- 158.08495 130.9
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