CID 3111

Metamizole

Structural Information

Molecular Formula
C13H17N3O4S
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)O
InChI
InChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)
InChIKey
LVWZTYCIRDMTEY-UHFFFAOYSA-N
Compound name
[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

2150
References

48716
Patents

311.09396 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.10124 168.9
[M+Na]+ 334.08318 179.0
[M-H]- 310.08668 174.7
[M+NH4]+ 329.12778 183.5
[M+K]+ 350.05712 175.8
[M+H-H2O]+ 294.09122 161.7
[M+HCOO]- 356.09216 186.4
[M+CH3COO]- 370.10781 205.0
[M+Na-2H]- 332.06863 169.9
[M]+ 311.09341 175.0
[M]- 311.09451 175.0
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