CID 5374468

(e)-4-(4-nitrophenyl)but-3-en-2-one

Structural Information

Molecular Formula
C10H9NO3
SMILES
CC(=O)/C=C/C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C10H9NO3/c1-8(12)2-3-9-4-6-10(7-5-9)11(13)14/h2-7H,1H3/b3-2+
InChIKey
KMCRQJMZUHNLKJ-NSCUHMNNSA-N
Compound name
(E)-4-(4-nitrophenyl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

382
Patents

191.05824 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.065516 139.2
[M+Na]+ 214.047458 146.3
[M-H]- 190.050964 143.0
[M+NH4]+ 209.092063 157.9
[M+K]+ 230.021398 140.3
[M+H-H2O]+ 174.055500 138.0
[M+HCOO]- 236.056441 164.3
[M+CH3COO]- 250.072091 176.8
[M+Na-2H]- 212.032906 145.7
[M]+ 191.05769142 138.1
[M]- 191.05878858 138.1
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