CID 10081862

191014-74-1

Structural Information

Molecular Formula
C10H7ClO3
SMILES
C1=CC(=CC(=C1)Cl)C(=O)/C=C/C(=O)O
InChI
InChI=1S/C10H7ClO3/c11-8-3-1-2-7(6-8)9(12)4-5-10(13)14/h1-6H,(H,13,14)/b5-4+
InChIKey
CAGNWJGEYYHSDK-SNAWJCMRSA-N
Compound name
(E)-4-(3-chlorophenyl)-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
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

No literature data available for this compound.

Patent stripe

patents stripe