CID 506193

Genz-6356

Structural Information

Molecular Formula
C16H12ClN3O2
SMILES
C1=CC=C(C=C1)CN2C=C(C=N2)C3=C(C=C(C=C3)[N+](=O)[O-])Cl
InChI
InChI=1S/C16H12ClN3O2/c17-16-8-14(20(21)22)6-7-15(16)13-9-18-19(11-13)10-12-4-2-1-3-5-12/h1-9,11H,10H2
InChIKey
CJLPNKWYEKQTQQ-UHFFFAOYSA-N
Compound name
1-benzyl-4-(2-chloro-4-nitrophenyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.0618 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.06908 171.6
[M+Na]+ 336.05102 179.5
[M-H]- 312.05452 178.8
[M+NH4]+ 331.09562 184.6
[M+K]+ 352.02496 169.3
[M+H-H2O]+ 296.05906 166.4
[M+HCOO]- 358.06000 190.7
[M+CH3COO]- 372.07565 197.9
[M+Na-2H]- 334.03647 176.7
[M]+ 313.06125 172.2
[M]- 313.06235 172.2
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

No patent data available for this compound.