CID 2735398

3-(1h-pyrazol-3-yl)aniline

Structural Information

Molecular Formula
C9H9N3
SMILES
C1=CC(=CC(=C1)N)C2=CC=NN2
InChI
InChI=1S/C9H9N3/c10-8-3-1-2-7(6-8)9-4-5-11-12-9/h1-6H,10H2,(H,11,12)
InChIKey
SXPNWQIDNWGAEB-UHFFFAOYSA-N
Compound name
3-(1H-pyrazol-5-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

272
Patents

159.07965 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.086926 131.3
[M+Na]+ 182.068868 139.8
[M-H]- 158.072374 134.1
[M+NH4]+ 177.113473 150.0
[M+K]+ 198.042808 135.7
[M+H-H2O]+ 142.076910 123.6
[M+HCOO]- 204.077851 154.5
[M+CH3COO]- 218.093501 144.5
[M+Na-2H]- 180.054316 137.9
[M]+ 159.07910142 127.3
[M]- 159.08019858 127.3
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