CID 162319

1h-pyrazol-3-amine, 4-[[4-(ethylsulfonyl)-2-nitrophenyl]azo]-5-methyl-1-phenyl-

Structural Information

Molecular Formula
C18H18N6O4S
SMILES
CCS(=O)(=O)C1=CC(=C(C=C1)N=NC2=C(N(N=C2N)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)23(22-18(17)19)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H2,19,22)
InChIKey
AOHYRLBEHPBUOC-UHFFFAOYSA-N
Compound name
4-[(4-ethylsulfonyl-2-nitrophenyl)diazenyl]-5-methyl-1-phenylpyrazol-3-amine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

414.11102 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.118296 194.6
[M+Na]+ 437.100238 201.4
[M-H]- 413.103744 205.2
[M+NH4]+ 432.144843 203.6
[M+K]+ 453.074178 192.4
[M+H-H2O]+ 397.108280 188.5
[M+HCOO]- 459.109221 217.2
[M+CH3COO]- 473.124871 226.4
[M+Na-2H]- 435.085686 200.6
[M]+ 414.11047142 196.5
[M]- 414.11156858 196.5
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.