CID 122703613

2049868-46-2

Structural Information

Molecular Formula
C14H18N2O
SMILES
CC(C)(C)C(=O)N1[C@@H](CC=N1)C2=CC=CC=C2
InChI
InChI=1S/C14H18N2O/c1-14(2,3)13(17)16-12(9-10-15-16)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t12-/m0/s1
InChIKey
NJQVSLWJBLPTMD-LBPRGKRZSA-N
Compound name
2,2-dimethyl-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

79
Patents

230.1419 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.149176 154.7
[M+Na]+ 253.131118 161.7
[M-H]- 229.134624 158.7
[M+NH4]+ 248.175723 171.8
[M+K]+ 269.105058 158.9
[M+H-H2O]+ 213.139160 146.9
[M+HCOO]- 275.140101 173.7
[M+CH3COO]- 289.155751 189.8
[M+Na-2H]- 251.116566 158.0
[M]+ 230.14135142 154.0
[M]- 230.14244858 154.0
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