CID 5278565

Chembl97717

Structural Information

Molecular Formula
C15H12ClNO3
SMILES
CN1C=C(C=C1/C=C/C(=O)O)C(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C15H12ClNO3/c1-17-9-11(8-13(17)6-7-14(18)19)15(20)10-2-4-12(16)5-3-10/h2-9H,1H3,(H,18,19)/b7-6+
InChIKey
BHIFJQIVVOMCNT-VOTSOKGWSA-N
Compound name
(E)-3-[4-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

289.05057 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.05785 163.3
[M+Na]+ 312.03979 172.6
[M-H]- 288.04329 168.0
[M+NH4]+ 307.08439 179.6
[M+K]+ 328.01373 166.8
[M+H-H2O]+ 272.04783 156.9
[M+HCOO]- 334.04877 179.9
[M+CH3COO]- 348.06442 196.9
[M+Na-2H]- 310.02524 163.0
[M]+ 289.05002 166.3
[M]- 289.05112 166.3
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

No patent data available for this compound.