CID 973650

400877-64-7

Structural Information

Molecular Formula
C10H8FN3O2
SMILES
C1=CC(=CC=C1CN2C=CC(=N2)[N+](=O)[O-])F
InChI
InChI=1S/C10H8FN3O2/c11-9-3-1-8(2-4-9)7-13-6-5-10(12-13)14(15)16/h1-6H,7H2
InChIKey
PYMBCEHDVUAFOI-UHFFFAOYSA-N
Compound name
1-[(4-fluorophenyl)methyl]-3-nitropyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

221.06006 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.067336 143.2
[M+Na]+ 244.049278 151.8
[M-H]- 220.052784 146.8
[M+NH4]+ 239.093883 159.8
[M+K]+ 260.023218 144.6
[M+H-H2O]+ 204.057320 138.7
[M+HCOO]- 266.058261 167.2
[M+CH3COO]- 280.073911 181.7
[M+Na-2H]- 242.034726 150.5
[M]+ 221.05951142 141.0
[M]- 221.06060858 141.0
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

patents stripe