CID 213963

Taurinopyrine

Structural Information

Molecular Formula
C13H18N4O3S
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NS(=O)(=O)CCN
InChI
InChI=1S/C13H18N4O3S/c1-10-12(15-21(19,20)9-8-14)13(18)17(16(10)2)11-6-4-3-5-7-11/h3-7,15H,8-9,14H2,1-2H3
InChIKey
BICDWBFMGBHOJG-UHFFFAOYSA-N
Compound name
2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.10995 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.11723 170.4
[M+Na]+ 333.09917 180.2
[M-H]- 309.10267 175.4
[M+NH4]+ 328.14377 184.5
[M+K]+ 349.07311 175.2
[M+H-H2O]+ 293.10721 162.6
[M+HCOO]- 355.10815 189.0
[M+CH3COO]- 369.12380 206.5
[M+Na-2H]- 331.08462 171.8
[M]+ 310.10940 173.8
[M]- 310.11050 173.8
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.