CID 3820802

208519-09-9

Structural Information

Molecular Formula
C9H8ClN3
SMILES
C1=CC(=CC(=C1)Cl)C2=CC(=NN2)N
InChI
InChI=1S/C9H8ClN3/c10-7-3-1-2-6(4-7)8-5-9(11)13-12-8/h1-5H,(H3,11,12,13)
InChIKey
HLKDVENNWRMMOS-UHFFFAOYSA-N
Compound name
5-(3-chlorophenyl)-1H-pyrazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

193.04068 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.047956 138.9
[M+Na]+ 216.029898 149.0
[M-H]- 192.033404 141.7
[M+NH4]+ 211.074503 157.3
[M+K]+ 232.003838 143.0
[M+H-H2O]+ 176.037940 131.7
[M+HCOO]- 238.038881 157.3
[M+CH3COO]- 252.054531 151.8
[M+Na-2H]- 214.015346 144.0
[M]+ 193.04013142 137.2
[M]- 193.04122858 137.2
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