CID 5374015

33185-97-6

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

4
References

122
Patents

210.00838 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.015656 139.7
[M+Na]+ 232.997598 148.4
[M-H]- 209.001104 142.3
[M+NH4]+ 228.042203 158.6
[M+K]+ 248.971538 144.0
[M+H-H2O]+ 193.005640 135.4
[M+HCOO]- 255.006581 157.3
[M+CH3COO]- 269.022231 181.2
[M+Na-2H]- 230.983046 143.5
[M]+ 210.00783142 141.5
[M]- 210.00892858 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