CID 246657

4-(2-chloroacetyl)-antipyrine

Structural Information

Molecular Formula
C13H13ClN2O2
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(=O)CCl
InChI
InChI=1S/C13H13ClN2O2/c1-9-12(11(17)8-14)13(18)16(15(9)2)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
InChIKey
QGWUTAPXLRKROO-UHFFFAOYSA-N
Compound name
4-(2-chloroacetyl)-1,5-dimethyl-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

264.06656 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.07384 155.9
[M+Na]+ 287.05578 167.4
[M-H]- 263.05928 160.9
[M+NH4]+ 282.10038 173.0
[M+K]+ 303.02972 162.3
[M+H-H2O]+ 247.06382 148.6
[M+HCOO]- 309.06476 173.8
[M+CH3COO]- 323.08041 195.9
[M+Na-2H]- 285.04123 157.3
[M]+ 264.06601 160.8
[M]- 264.06711 160.8
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