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
2
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]+ 415.11830 194.6
[M+Na]+ 437.10024 201.4
[M-H]- 413.10374 205.2
[M+NH4]+ 432.14484 203.6
[M+K]+ 453.07418 192.4
[M+H-H2O]+ 397.10828 188.5
[M+HCOO]- 459.10922 217.2
[M+CH3COO]- 473.12487 226.4
[M+Na-2H]- 435.08569 200.6
[M]+ 414.11047 196.5
[M]- 414.11157 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.