CID 112212

Dtxsid70887249

Structural Information

Molecular Formula
C17H16N6O4S
SMILES
CC1=NN(C(=N)C1N=NC2=C(C=C(C=C2)S(=O)(=O)C)[N+](=O)[O-])C3=CC=CC=C3
InChI
InChI=1S/C17H16N6O4S/c1-11-16(17(18)22(21-11)12-6-4-3-5-7-12)20-19-14-9-8-13(28(2,26)27)10-15(14)23(24)25/h3-10,16,18H,1-2H3
InChIKey
GHPLSOVHHRFMFR-UHFFFAOYSA-N
Compound name
5-methyl-4-[(4-methylsulfonyl-2-nitrophenyl)diazenyl]-2-phenyl-4H-pyrazol-3-imine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

400.09537 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.10265 190.3
[M+Na]+ 423.08459 196.9
[M-H]- 399.08809 201.2
[M+NH4]+ 418.12919 200.0
[M+K]+ 439.05853 188.0
[M+H-H2O]+ 383.09263 184.5
[M+HCOO]- 445.09357 212.6
[M+CH3COO]- 459.10922 223.5
[M+Na-2H]- 421.07004 196.8
[M]+ 400.09482 190.8
[M]- 400.09592 190.8
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.