CID 11283776

Benzeneacetamide, n-[4-[1-acetyl-4,5-dihydro-5-(2-nitrophenyl)-1h-pyrazol-3-yl]phenyl]-4-chloro-.alpha.-(1-methylethyl)-

Structural Information

Molecular Formula
C28H27ClN4O4
SMILES
CC(C)C(C1=CC=C(C=C1)Cl)C(=O)NC2=CC=C(C=C2)C3=NN(C(C3)C4=CC=CC=C4[N+](=O)[O-])C(=O)C
InChI
InChI=1S/C28H27ClN4O4/c1-17(2)27(20-8-12-21(29)13-9-20)28(35)30-22-14-10-19(11-15-22)24-16-26(32(31-24)18(3)34)23-6-4-5-7-25(23)33(36)37/h4-15,17,26-27H,16H2,1-3H3,(H,30,35)
InChIKey
QWHCSDJBVAXUKJ-UHFFFAOYSA-N
Compound name
N-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.17206 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.17934 224.2
[M+Na]+ 541.16128 226.0
[M-H]- 517.16478 233.8
[M+NH4]+ 536.20588 227.5
[M+K]+ 557.13522 216.3
[M+H-H2O]+ 501.16932 217.1
[M+HCOO]- 563.17026 236.8
[M+CH3COO]- 577.18591 240.6
[M+Na-2H]- 539.14673 220.9
[M]+ 518.17151 224.1
[M]- 518.17261 224.1
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.