CID 846913

333311-69-6

Structural Information

Molecular Formula
C12H12BrN3O2
SMILES
CC1=C(C(=NN1CC2=CC=C(C=C2)Br)C)[N+](=O)[O-]
InChI
InChI=1S/C12H12BrN3O2/c1-8-12(16(17)18)9(2)15(14-8)7-10-3-5-11(13)6-4-10/h3-6H,7H2,1-2H3
InChIKey
ITEJNJSDMOSDEU-UHFFFAOYSA-N
Compound name
1-[(4-bromophenyl)methyl]-3,5-dimethyl-4-nitropyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.0113 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.01858 167.6
[M+Na]+ 332.00052 172.1
[M+NH4]+ 327.04512 171.4
[M+K]+ 347.97446 175.1
[M-H]- 308.00402 169.6
[M+Na-2H]- 329.98597 170.5
[M]+ 309.01075 167.5
[M]- 309.01185 167.5
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.