CID 5383879

4-isopropyl-4'-nitrochalcone

Structural Information

Molecular Formula
C18H17NO3
SMILES
CC(C)C1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C18H17NO3/c1-13(2)15-6-3-14(4-7-15)5-12-18(20)16-8-10-17(11-9-16)19(21)22/h3-13H,1-2H3/b12-5+
InChIKey
BHCACZQHYFKUEH-LFYBBSHMSA-N
Compound name
(E)-1-(4-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.12085 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.128126 169.6
[M+Na]+ 318.110068 174.8
[M-H]- 294.113574 176.0
[M+NH4]+ 313.154673 183.7
[M+K]+ 334.084008 166.7
[M+H-H2O]+ 278.118110 166.2
[M+HCOO]- 340.119051 192.3
[M+CH3COO]- 354.134701 198.8
[M+Na-2H]- 316.095516 172.6
[M]+ 295.12030142 168.4
[M]- 295.12139858 168.4
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

patents stripe