CID 6164196

331460-50-5

Structural Information

Molecular Formula
C22H18O3S
SMILES
CC1=CC(=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)OC(=O)C3=CC=CS3)C
InChI
InChI=1S/C22H18O3S/c1-15-5-11-19(16(2)14-15)20(23)12-8-17-6-9-18(10-7-17)25-22(24)21-4-3-13-26-21/h3-14H,1-2H3/b12-8+
InChIKey
QZNOYFZZAPUYJX-XYOKQWHBSA-N
Compound name
[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.09766 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.10494 188.1
[M+Na]+ 385.08688 195.7
[M-H]- 361.09038 198.4
[M+NH4]+ 380.13148 202.8
[M+K]+ 401.06082 190.0
[M+H-H2O]+ 345.09492 180.3
[M+HCOO]- 407.09586 206.2
[M+CH3COO]- 421.11151 212.8
[M+Na-2H]- 383.07233 184.8
[M]+ 362.09711 192.6
[M]- 362.09821 192.6
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.