CID 193578

Dddpc

Structural Information

Molecular Formula
C17H17N3O8
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C17H17N3O8/c1-8-13(16(21)27-3)15(14(9(2)18-8)17(22)28-4)11-6-5-10(19(23)24)7-12(11)20(25)26/h5-7,15,18H,1-4H3
InChIKey
SRWCRWABYGKWMJ-UHFFFAOYSA-N
Compound name
dimethyl 4-(2,4-dinitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

28
Patents

391.10156 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.10884 186.5
[M+Na]+ 414.09078 190.9
[M-H]- 390.09428 191.0
[M+NH4]+ 409.13538 193.7
[M+K]+ 430.06472 180.9
[M+H-H2O]+ 374.09882 186.6
[M+HCOO]- 436.09976 205.7
[M+CH3COO]- 450.11541 208.2
[M+Na-2H]- 412.07623 189.7
[M]+ 391.10101 185.5
[M]- 391.10211 185.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe