CID 846915

333311-70-9

Structural Information

Molecular Formula
C12H12ClN3O2
SMILES
CC1=C(C(=NN1CC2=CC=CC=C2Cl)C)[N+](=O)[O-]
InChI
InChI=1S/C12H12ClN3O2/c1-8-12(16(17)18)9(2)15(14-8)7-10-5-3-4-6-11(10)13/h3-6H,7H2,1-2H3
InChIKey
PORFQNNWFDJHRV-UHFFFAOYSA-N
Compound name
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.0618 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.06908 155.8
[M+Na]+ 288.05102 171.4
[M+NH4]+ 283.09562 163.8
[M+K]+ 304.02496 168.4
[M-H]- 264.05452 160.0
[M+Na-2H]- 286.03647 163.1
[M]+ 265.06125 159.4
[M]- 265.06235 159.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.