CID 3101542

Bam7

Structural Information

Molecular Formula
C21H19N5O2S
SMILES
CCOC1=CC=CC=C1N=NC2=C(NN(C2=O)C3=NC(=CS3)C4=CC=CC=C4)C
InChI
InChI=1S/C21H19N5O2S/c1-3-28-18-12-8-7-11-16(18)23-24-19-14(2)25-26(20(19)27)21-22-17(13-29-21)15-9-5-4-6-10-15/h4-13,25H,3H2,1-2H3
InChIKey
WRLVHADVOGFZOZ-UHFFFAOYSA-N
Compound name
4-[(2-ethoxyphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

187
Patents

405.12595 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.13323 195.1
[M+Na]+ 428.11517 210.1
[M+NH4]+ 423.15977 201.7
[M+K]+ 444.08911 203.5
[M-H]- 404.11867 202.6
[M+Na-2H]- 426.10062 205.9
[M]+ 405.12540 199.8
[M]- 405.12650 199.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe