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

14
Patents

210.00838 Da
Monoisotopic Mass

2.2
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

No literature data available for this compound.

Patent stripe

patents stripe