CID 23715660

Aminopyrine sodium salt

Structural Information

Molecular Formula
C13H17N3O
SMILES
CN1C(=C)C(C(=O)N1C2=CC=CC=C2)N(C)C
InChI
InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9,12H,1H2,2-4H3
InChIKey
OTPAYCWKBFYJBB-UHFFFAOYSA-N
Compound name
4-(dimethylamino)-1-methyl-5-methylidene-2-phenylpyrazolidin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.13716 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.144436 152.8
[M+Na]+ 254.126378 161.3
[M-H]- 230.129884 158.7
[M+NH4]+ 249.170983 170.7
[M+K]+ 270.100318 158.6
[M+H-H2O]+ 214.134420 144.6
[M+HCOO]- 276.135361 174.9
[M+CH3COO]- 290.151011 198.2
[M+Na-2H]- 252.111826 153.7
[M]+ 231.13661142 152.6
[M]- 231.13770858 152.6
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

No patent data available for this compound.