CID 110409

2-propenal, 3-chloro-3-(2-nitrophenyl)-

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No literature data available for this compound.

Patent stripe

patents stripe