CID 3076987

Brn 4276140

Structural Information

Molecular Formula
C20H21N3O6
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)N(C)OCC#C
InChI
InChI=1S/C20H21N3O6/c1-6-10-29-22(4)19(24)16-12(2)21-13(3)17(20(25)28-5)18(16)14-8-7-9-15(11-14)23(26)27/h1,7-9,11,18,21H,10H2,2-5H3
InChIKey
RULLHLPVPLWKSD-UHFFFAOYSA-N
Compound name
methyl 2,6-dimethyl-5-[methyl(prop-2-ynoxy)carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.14304 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.15032 197.0
[M+Na]+ 422.13226 203.2
[M-H]- 398.13576 199.5
[M+NH4]+ 417.17686 203.7
[M+K]+ 438.10620 196.1
[M+H-H2O]+ 382.14030 185.9
[M+HCOO]- 444.14124 210.7
[M+CH3COO]- 458.15689 225.0
[M+Na-2H]- 420.11771 195.0
[M]+ 399.14249 192.3
[M]- 399.14359 192.3
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.