CID 671716

3-(4-chlorobenzoyl)acrylic acid

Structural Information

Molecular Formula
C10H7ClO3
SMILES
C1=CC(=CC=C1C(=O)/C=C/C(=O)O)Cl
InChI
InChI=1S/C10H7ClO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-6H,(H,13,14)/b6-5+
InChIKey
VQVQEUFKSRHRCT-AATRIKPKSA-N
Compound name
(E)-4-(4-chlorophenyl)-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

62
Patents

210.00838 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.01566 139.7
[M+Na]+ 232.99760 148.4
[M-H]- 209.00110 142.3
[M+NH4]+ 228.04220 158.6
[M+K]+ 248.97154 144.0
[M+H-H2O]+ 193.00564 135.4
[M+HCOO]- 255.00658 157.3
[M+CH3COO]- 269.02223 181.2
[M+Na-2H]- 230.98305 143.5
[M]+ 210.00783 141.5
[M]- 210.00893 141.5
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