CID 6448763

148528-19-2

Structural Information

Molecular Formula
C20H20ClNO3
SMILES
CC1=C(C=C(OC1=O)/C(=C/C=C/C=C/C=C/C2=C(C=CN2)Cl)/C)OC
InChI
InChI=1S/C20H20ClNO3/c1-14(18-13-19(24-3)15(2)20(23)25-18)9-7-5-4-6-8-10-17-16(21)11-12-22-17/h4-13,22H,1-3H3/b6-4+,7-5+,10-8+,14-9+
InChIKey
TUFFAFAPFQNIRB-NBWHIMRISA-N
Compound name
6-[(2E,4E,6E,8E)-9-(3-chloro-1H-pyrrol-2-yl)nona-2,4,6,8-tetraen-2-yl]-4-methoxy-3-methylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

357.11316 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.12044 186.6
[M+Na]+ 380.10238 195.9
[M-H]- 356.10588 191.4
[M+NH4]+ 375.14698 199.4
[M+K]+ 396.07632 188.0
[M+H-H2O]+ 340.11042 179.6
[M+HCOO]- 402.11136 201.9
[M+CH3COO]- 416.12701 209.0
[M+Na-2H]- 378.08783 184.6
[M]+ 357.11261 191.3
[M]- 357.11371 191.3
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

patents stripe