CID 76848

3331-54-2

Structural Information

Molecular Formula
C13H13N3O2
SMILES
CC(=C)C(=O)NC1=NN(C(=O)C1)C2=CC=CC=C2
InChI
InChI=1S/C13H13N3O2/c1-9(2)13(18)14-11-8-12(17)16(15-11)10-6-4-3-5-7-10/h3-7H,1,8H2,2H3,(H,14,15,18)
InChIKey
MXLQAWXKAKUDHC-UHFFFAOYSA-N
Compound name
2-methyl-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

31
Patents

243.10077 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.108046 154.8
[M+Na]+ 266.089988 162.0
[M-H]- 242.093494 159.2
[M+NH4]+ 261.134593 170.9
[M+K]+ 282.063928 158.8
[M+H-H2O]+ 226.098030 146.4
[M+HCOO]- 288.098971 176.4
[M+CH3COO]- 302.114621 193.8
[M+Na-2H]- 264.075436 156.6
[M]+ 243.10022142 153.4
[M]- 243.10131858 153.4
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