CID 116899

Dtxsid00867953

Structural Information

Molecular Formula
C18H18N6O4S
SMILES
CCS(=O)(=O)C1=CC(=C(C=C1)N=NC2C(=NN(C2=N)C3=CC=CC=C3)C)[N+](=O)[O-]
InChI
InChI=1S/C18H18N6O4S/c1-3-29(27,28)14-9-10-15(16(11-14)24(25)26)20-21-17-12(2)22-23(18(17)19)13-7-5-4-6-8-13/h4-11,17,19H,3H2,1-2H3
InChIKey
GDZJKHUIWOTFPS-UHFFFAOYSA-N
Compound name
4-[(4-ethylsulfonyl-2-nitrophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.11102 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.118296 194.6
[M+Na]+ 437.100238 200.7
[M-H]- 413.103744 205.3
[M+NH4]+ 432.144843 203.7
[M+K]+ 453.074178 191.6
[M+H-H2O]+ 397.108280 188.6
[M+HCOO]- 459.109221 216.6
[M+CH3COO]- 473.124871 226.5
[M+Na-2H]- 435.085686 200.7
[M]+ 414.11047142 195.4
[M]- 414.11156858 195.4
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.