CID 6433352

Beta-chloro-p-nitrocinnamaldehyde

Structural Information

Molecular Formula
C9H6ClNO3
SMILES
C1=CC(=CC=C1/C(=C/C=O)/Cl)[N+](=O)[O-]
InChI
InChI=1S/C9H6ClNO3/c10-9(5-6-12)7-1-3-8(4-2-7)11(13)14/h1-6H/b9-5-
InChIKey
KVPVZOJJVXTLKN-UITAMQMPSA-N
Compound name
(Z)-3-chloro-3-(4-nitrophenyl)prop-2-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

211.00362 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.01090 141.6
[M+Na]+ 233.99284 149.6
[M-H]- 209.99634 145.2
[M+NH4]+ 229.03744 160.2
[M+K]+ 249.96678 141.9
[M+H-H2O]+ 194.00088 141.5
[M+HCOO]- 256.00182 162.4
[M+CH3COO]- 270.01747 177.7
[M+Na-2H]- 231.97829 147.9
[M]+ 211.00307 142.1
[M]- 211.00417 142.1
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