CID 80254

Magnalgin

Structural Information

Molecular Formula
C13H17N3O4S
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)CNCS(=O)(=O)O
InChI
InChI=1S/C13H17N3O4S/c1-10-12(8-14-9-21(18,19)20)13(17)16(15(10)2)11-6-4-3-5-7-11/h3-7,14H,8-9H2,1-2H3,(H,18,19,20)
InChIKey
FTIZIWHMMAXWNW-UHFFFAOYSA-N
Compound name
[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylamino]methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

23
Patents

311.09396 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.10124 171.2
[M+Na]+ 334.08318 181.6
[M+NH4]+ 329.12778 176.0
[M+K]+ 350.05712 177.4
[M-H]- 310.08668 171.4
[M+Na-2H]- 332.06863 175.3
[M]+ 311.09341 172.9
[M]- 311.09451 172.9
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

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