CID 10021411

2,6-dimethyl-4-(3-nitrophenyl)-5-[(propan-2-yloxy)carbonyl]-1,4-dihydropyridine-3-carboxylic acid

Structural Information

Molecular Formula
C18H20N2O6
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C18H20N2O6/c1-9(2)26-18(23)15-11(4)19-10(3)14(17(21)22)16(15)12-6-5-7-13(8-12)20(24)25/h5-9,16,19H,1-4H3,(H,21,22)
InChIKey
QQEOWRHUXVDVJC-UHFFFAOYSA-N
Compound name
2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

360.13214 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.13942 180.5
[M+Na]+ 383.12136 185.4
[M-H]- 359.12486 183.5
[M+NH4]+ 378.16596 189.4
[M+K]+ 399.09530 178.5
[M+H-H2O]+ 343.12940 177.0
[M+HCOO]- 405.13034 196.9
[M+CH3COO]- 419.14599 207.6
[M+Na-2H]- 381.10681 179.9
[M]+ 360.13159 179.3
[M]- 360.13269 179.3
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