CID 175469

73372-63-1

Structural Information

Molecular Formula
C16H14N2O6
SMILES
CC1=C(C(=C(C(=N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C16H14N2O6/c1-8-12(15(19)20)14(13(9(2)17-8)16(21)24-3)10-6-4-5-7-11(10)18(22)23/h4-7H,1-3H3,(H,19,20)
InChIKey
LCCVJQVUSQPANR-UHFFFAOYSA-N
Compound name
5-methoxycarbonyl-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

97
Patents

330.08517 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.09245 171.2
[M+Na]+ 353.07439 178.7
[M-H]- 329.07789 176.4
[M+NH4]+ 348.11899 182.3
[M+K]+ 369.04833 172.2
[M+H-H2O]+ 313.08243 167.5
[M+HCOO]- 375.08337 192.2
[M+CH3COO]- 389.09902 202.9
[M+Na-2H]- 351.05984 174.0
[M]+ 330.08462 173.1
[M]- 330.08572 173.1
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.