CID 11712628

3-({4-[(1e)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline

Structural Information

Molecular Formula
C21H18F6N2O2S
SMILES
C1COCCN1C(=O)/C=C/C2=C(C(=C(C=C2)SC3=CC=CC(=C3)N)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C21H18F6N2O2S/c22-20(23,24)18-13(5-7-17(30)29-8-10-31-11-9-29)4-6-16(19(18)21(25,26)27)32-15-3-1-2-14(28)12-15/h1-7,12H,8-11,28H2/b7-5+
InChIKey
KLSZVPNVFKKIRD-FNORWQNLSA-N
Compound name
(E)-3-[4-(3-aminophenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

476.0993 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.10658 207.9
[M+Na]+ 499.08852 214.2
[M-H]- 475.09202 207.7
[M+NH4]+ 494.13312 212.7
[M+K]+ 515.06246 207.1
[M+H-H2O]+ 459.09656 193.4
[M+HCOO]- 521.09750 210.5
[M+CH3COO]- 535.11315 233.1
[M+Na-2H]- 497.07397 204.3
[M]+ 476.09875 198.7
[M]- 476.09985 198.7
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