CID 11581633

Chembl204494

Structural Information

Molecular Formula
C20H15N3O3S
SMILES
C1C(N(N=C1C2=CC=CS2)C(=O)C3=CC=CC=C3)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C20H15N3O3S/c24-20(15-5-2-1-3-6-15)22-18(13-17(21-22)19-7-4-12-27-19)14-8-10-16(11-9-14)23(25)26/h1-12,18H,13H2
InChIKey
NSRFGHDKVJDFJE-UHFFFAOYSA-N
Compound name
[3-(4-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

377.0834 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.09068 188.7
[M+Na]+ 400.07262 194.6
[M-H]- 376.07612 200.0
[M+NH4]+ 395.11722 200.3
[M+K]+ 416.04656 185.3
[M+H-H2O]+ 360.08066 183.8
[M+HCOO]- 422.08160 206.7
[M+CH3COO]- 436.09725 207.4
[M+Na-2H]- 398.05807 188.2
[M]+ 377.08285 187.5
[M]- 377.08395 187.5
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