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]+ 386.134656 194.1
[M+Na]+ 408.116598 200.4
[M-H]- 384.120104 195.5
[M+NH4]+ 403.161203 200.7
[M+K]+ 424.090538 192.4
[M+H-H2O]+ 368.124640 183.1
[M+HCOO]- 430.125581 207.5
[M+CH3COO]- 444.141231 219.5
[M+Na-2H]- 406.102046 193.0
[M]+ 385.12683142 187.9
[M]- 385.12792858 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.