CID 3064882

105951-93-7

Structural Information

Molecular Formula
C16H15FN2O6
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=C(C=CC(=C2)[N+](=O)[O-])F)C(=O)O
InChI
InChI=1S/C16H15FN2O6/c1-7-12(15(20)21)14(13(8(2)18-7)16(22)25-3)10-6-9(19(23)24)4-5-11(10)17/h4-6,14,18H,1-3H3,(H,20,21)
InChIKey
IQLXAOMZBDCTBN-UHFFFAOYSA-N
Compound name
4-(2-fluoro-5-nitrophenyl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

350.0914 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.09868 174.6
[M+Na]+ 373.08062 181.6
[M-H]- 349.08412 176.9
[M+NH4]+ 368.12522 184.3
[M+K]+ 389.05456 174.1
[M+H-H2O]+ 333.08866 170.5
[M+HCOO]- 395.08960 191.6
[M+CH3COO]- 409.10525 204.8
[M+Na-2H]- 371.06607 174.9
[M]+ 350.09085 172.7
[M]- 350.09195 172.7
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

patents stripe