CID 3066539

110525-41-2

Structural Information

Molecular Formula
C22H27F2NO4S
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC=CC=C2SC(F)F)C(=O)OC(C)C
InChI
InChI=1S/C22H27F2NO4S/c1-11(2)28-20(26)17-13(5)25-14(6)18(21(27)29-12(3)4)19(17)15-9-7-8-10-16(15)30-22(23)24/h7-12,19,22,25H,1-6H3
InChIKey
WSMKHNRRVOZCCQ-UHFFFAOYSA-N
Compound name
dipropan-2-yl 4-[2-(difluoromethylsulfanyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.16287 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.17015 200.1
[M+Na]+ 462.15209 204.7
[M-H]- 438.15559 200.9
[M+NH4]+ 457.19669 207.9
[M+K]+ 478.12603 200.6
[M+H-H2O]+ 422.16013 190.2
[M+HCOO]- 484.16107 206.2
[M+CH3COO]- 498.17672 230.9
[M+Na-2H]- 460.13754 190.8
[M]+ 439.16232 202.5
[M]- 439.16342 202.5
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.