CID 136002740

75920-34-2

Structural Information

Molecular Formula
C18H18N4O4S
SMILES
CCS(=O)(=O)C1=CC(=C(C=C1)N=NC2=C(NN(C2=O)C3=CC=CC=C3)C)O
InChI
InChI=1S/C18H18N4O4S/c1-3-27(25,26)14-9-10-15(16(23)11-14)19-20-17-12(2)21-22(18(17)24)13-7-5-4-6-8-13/h4-11,21,23H,3H2,1-2H3
InChIKey
FAKRDJFNMHTHTC-UHFFFAOYSA-N
Compound name
4-[(4-ethylsulfonyl-2-hydroxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

386.1049 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.11218 190.1
[M+Na]+ 409.09412 199.9
[M-H]- 385.09762 198.9
[M+NH4]+ 404.13872 200.9
[M+K]+ 425.06806 193.9
[M+H-H2O]+ 369.10216 181.1
[M+HCOO]- 431.10310 209.5
[M+CH3COO]- 445.11875 220.2
[M+Na-2H]- 407.07957 192.3
[M]+ 386.10435 194.8
[M]- 386.10545 194.8
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.