CID 3079719

Brn 4273809

Structural Information

Molecular Formula
C16H13ClN2O6
SMILES
CC1=C(C(C2=C(N1)COC2=O)C3=C(C(=CC=C3)[N+](=O)[O-])Cl)C(=O)OC
InChI
InChI=1S/C16H13ClN2O6/c1-7-11(15(20)24-2)12(13-9(18-7)6-25-16(13)21)8-4-3-5-10(14(8)17)19(22)23/h3-5,12,18H,6H2,1-2H3
InChIKey
JYSTYFKGJBEJHC-UHFFFAOYSA-N
Compound name
methyl 4-(2-chloro-3-nitrophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.0462 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.05348 180.7
[M+Na]+ 387.03542 188.6
[M-H]- 363.03892 186.8
[M+NH4]+ 382.08002 192.6
[M+K]+ 403.00936 181.0
[M+H-H2O]+ 347.04346 178.8
[M+HCOO]- 409.04440 194.5
[M+CH3COO]- 423.06005 205.8
[M+Na-2H]- 385.02087 183.0
[M]+ 364.04565 183.1
[M]- 364.04675 183.1
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.