CID 341520

Brn 5629728

Structural Information

Molecular Formula
C18H16N4O2S
SMILES
CC1=CC(=NN1C2=NS(=O)(=O)C3=CC=CC=C3N2C4=CC=CC=C4)C
InChI
InChI=1S/C18H16N4O2S/c1-13-12-14(2)22(19-13)18-20-25(23,24)17-11-7-6-10-16(17)21(18)15-8-4-3-5-9-15/h3-12H,1-2H3
InChIKey
KLBCIEMVHIIZDO-UHFFFAOYSA-N
Compound name
3-(3,5-dimethylpyrazol-1-yl)-4-phenyl-1lambda6,2,4-benzothiadiazine 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.0994 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.10668 182.1
[M+Na]+ 375.08862 195.2
[M-H]- 351.09212 189.1
[M+NH4]+ 370.13322 195.5
[M+K]+ 391.06256 188.2
[M+H-H2O]+ 335.09666 172.4
[M+HCOO]- 397.09760 196.3
[M+CH3COO]- 411.11325 193.2
[M+Na-2H]- 373.07407 184.2
[M]+ 352.09885 186.2
[M]- 352.09995 186.2
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.