CID 3065293

107610-52-6

Structural Information

Molecular Formula
C18H19ClN2O6
SMILES
CC1=C(C(C(=C(N1)Cl)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC(C)C
InChI
InChI=1S/C18H19ClN2O6/c1-9(2)27-18(23)13-10(3)20-16(19)15(17(22)26-4)14(13)11-6-5-7-12(8-11)21(24)25/h5-9,14,20H,1-4H3
InChIKey
HFSJTPDXWLTFNU-UHFFFAOYSA-N
Compound name
3-O-methyl 5-O-propan-2-yl 2-chloro-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.09317 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.10045 186.3
[M+Na]+ 417.08239 192.2
[M-H]- 393.08589 190.5
[M+NH4]+ 412.12699 195.6
[M+K]+ 433.05633 184.8
[M+H-H2O]+ 377.09043 183.7
[M+HCOO]- 439.09137 199.9
[M+CH3COO]- 453.10702 212.9
[M+Na-2H]- 415.06784 185.8
[M]+ 394.09262 189.3
[M]- 394.09372 189.3
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.