CID 3076983

Brn 4275222

Structural Information

Molecular Formula
C19H19N3O6
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)NOCC#C
InChI
InChI=1S/C19H19N3O6/c1-5-9-28-21-18(23)15-11(2)20-12(3)16(19(24)27-4)17(15)13-7-6-8-14(10-13)22(25)26/h1,6-8,10,17,20H,9H2,2-4H3,(H,21,23)
InChIKey
IKWXCICVODTWPL-UHFFFAOYSA-N
Compound name
methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-(prop-2-ynoxycarbamoyl)-1,4-dihydropyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.12738 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.13466 194.1
[M+Na]+ 408.11660 200.4
[M-H]- 384.12010 195.5
[M+NH4]+ 403.16120 200.7
[M+K]+ 424.09054 192.4
[M+H-H2O]+ 368.12464 183.1
[M+HCOO]- 430.12558 207.5
[M+CH3COO]- 444.14123 219.5
[M+Na-2H]- 406.10205 193.0
[M]+ 385.12683 187.9
[M]- 385.12793 187.9
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.