CID 366801

Nsc635573

Structural Information

Molecular Formula
C18H13ClO4
SMILES
CC1=CC=C(C=C1)C(=O)C(=C)C(=O)C(=O)OC2=CC=C(C=C2)Cl
InChI
InChI=1S/C18H13ClO4/c1-11-3-5-13(6-4-11)16(20)12(2)17(21)18(22)23-15-9-7-14(19)8-10-15/h3-10H,2H2,1H3
InChIKey
NALSGSAXTMDTKI-UHFFFAOYSA-N
Compound name
(4-chlorophenyl) 3-(4-methylbenzoyl)-2-oxobut-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.05023 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.05751 169.9
[M+Na]+ 351.03945 177.3
[M-H]- 327.04295 176.7
[M+NH4]+ 346.08405 184.2
[M+K]+ 367.01339 172.8
[M+H-H2O]+ 311.04749 163.2
[M+HCOO]- 373.04843 186.2
[M+CH3COO]- 387.06408 207.8
[M+Na-2H]- 349.02490 169.6
[M]+ 328.04968 174.1
[M]- 328.05078 174.1
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

No patent data available for this compound.