CID 19616586

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

Structural Information

Molecular Formula
C11H12ClN3
SMILES
CC1=C(C(=NN1C2=CC=C(C=C2)N)C)Cl
InChI
InChI=1S/C11H12ClN3/c1-7-11(12)8(2)15(14-7)10-5-3-9(13)4-6-10/h3-6H,13H2,1-2H3
InChIKey
NTUIGIBPYOJFTG-UHFFFAOYSA-N
Compound name
4-(4-chloro-3,5-dimethylpyrazol-1-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

221.07198 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.07926 148.3
[M+Na]+ 244.06120 159.9
[M-H]- 220.06470 152.9
[M+NH4]+ 239.10580 166.9
[M+K]+ 260.03514 154.3
[M+H-H2O]+ 204.06924 141.0
[M+HCOO]- 266.07018 167.5
[M+CH3COO]- 280.08583 161.8
[M+Na-2H]- 242.04665 151.3
[M]+ 221.07143 150.0
[M]- 221.07253 150.0
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