CID 301738

3,5-dimethyl-pyrazole-1-carboxylic acid phenylamide

Structural Information

Molecular Formula
C12H13N3O
SMILES
CC1=CC(=NN1C(=O)NC2=CC=CC=C2)C
InChI
InChI=1S/C12H13N3O/c1-9-8-10(2)15(14-9)12(16)13-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,16)
InChIKey
WAUWYZFXZGQUNJ-UHFFFAOYSA-N
Compound name
3,5-dimethyl-N-phenylpyrazole-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

215.10587 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.113146 147.7
[M+Na]+ 238.095088 156.3
[M-H]- 214.098594 152.5
[M+NH4]+ 233.139693 165.4
[M+K]+ 254.069028 153.1
[M+H-H2O]+ 198.103130 139.4
[M+HCOO]- 260.104071 171.5
[M+CH3COO]- 274.119721 189.1
[M+Na-2H]- 236.080536 152.2
[M]+ 215.10532142 148.0
[M]- 215.10641858 148.0
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