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 158.6
[M+Na]+ 288.05102 168.4
[M-H]- 264.05452 163.4
[M+NH4]+ 283.09562 174.7
[M+K]+ 304.02496 159.6
[M+H-H2O]+ 248.05906 155.6
[M+HCOO]- 310.06000 178.0
[M+CH3COO]- 324.07565 191.1
[M+Na-2H]- 286.03647 163.1
[M]+ 265.06125 160.8
[M]- 265.06235 160.8
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.