CID 3042517

59880-29-4

Structural Information

Molecular Formula
C19H18FNO4
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCC#C)C2=CC=CC=C2F)C(=O)OC
InChI
InChI=1S/C19H18FNO4/c1-5-10-25-19(23)16-12(3)21-11(2)15(18(22)24-4)17(16)13-8-6-7-9-14(13)20/h1,6-9,17,21H,10H2,2-4H3
InChIKey
GGFTZPVBSVZEHJ-UHFFFAOYSA-N
Compound name
3-O-methyl 5-O-prop-2-ynyl 4-(2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

343.12198 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.12926 177.5
[M+Na]+ 366.11120 187.2
[M-H]- 342.11470 178.3
[M+NH4]+ 361.15580 187.5
[M+K]+ 382.08514 181.4
[M+H-H2O]+ 326.11924 162.7
[M+HCOO]- 388.12018 188.8
[M+CH3COO]- 402.13583 216.5
[M+Na-2H]- 364.09665 174.5
[M]+ 343.12143 172.8
[M]- 343.12253 172.8
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

patents stripe