CID 13326

Sulfapyrazole

Structural Information

Molecular Formula
C16H16N4O2S
SMILES
CC1=NN(C(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)C3=CC=CC=C3
InChI
InChI=1S/C16H16N4O2S/c1-12-11-16(20(18-12)14-5-3-2-4-6-14)19-23(21,22)15-9-7-13(17)8-10-15/h2-11,19H,17H2,1H3
InChIKey
MTERSQYMYBGZTP-UHFFFAOYSA-N
Compound name
4-amino-N-(5-methyl-2-phenylpyrazol-3-yl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

1564
Patents

328.0994 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.10668 174.8
[M+Na]+ 351.08862 184.0
[M-H]- 327.09212 182.8
[M+NH4]+ 346.13322 187.6
[M+K]+ 367.06256 177.9
[M+H-H2O]+ 311.09666 166.0
[M+HCOO]- 373.09760 193.7
[M+CH3COO]- 387.11325 208.8
[M+Na-2H]- 349.07407 178.0
[M]+ 328.09885 175.9
[M]- 328.09995 175.9
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

patents stripe