CID 19627201

4-(3,5-dimethyl-1h-pyrazol-1-yl)-3-fluoroaniline

Structural Information

Molecular Formula
C11H12FN3
SMILES
CC1=CC(=NN1C2=C(C=C(C=C2)N)F)C
InChI
InChI=1S/C11H12FN3/c1-7-5-8(2)15(14-7)11-4-3-9(13)6-10(11)12/h3-6H,13H2,1-2H3
InChIKey
SOMUJVAHUCSAPU-UHFFFAOYSA-N
Compound name
4-(3,5-dimethylpyrazol-1-yl)-3-fluoroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

205.10153 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.10881 143.2
[M+Na]+ 228.09075 154.1
[M-H]- 204.09425 146.8
[M+NH4]+ 223.13535 161.7
[M+K]+ 244.06469 149.9
[M+H-H2O]+ 188.09879 134.7
[M+HCOO]- 250.09973 166.2
[M+CH3COO]- 264.11538 189.7
[M+Na-2H]- 226.07620 146.3
[M]+ 205.10098 141.9
[M]- 205.10208 141.9
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

patents stripe