CID 389247

Nsc685000

Structural Information

Molecular Formula
C17H13N3O4
SMILES
C1=CC=C(C=C1)CNC(=O)C2=CC3=C(C=CC(=C3)[N+](=O)[O-])OC2=N
InChI
InChI=1S/C17H13N3O4/c18-16-14(17(21)19-10-11-4-2-1-3-5-11)9-12-8-13(20(22)23)6-7-15(12)24-16/h1-9,18H,10H2,(H,19,21)
InChIKey
XOWPOGBKBUXEIQ-UHFFFAOYSA-N
Compound name
N-benzyl-2-imino-6-nitrochromene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

323.0906 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.09788 170.1
[M+Na]+ 346.07982 175.7
[M-H]- 322.08332 178.4
[M+NH4]+ 341.12442 181.8
[M+K]+ 362.05376 168.6
[M+H-H2O]+ 306.08786 165.5
[M+HCOO]- 368.08880 194.8
[M+CH3COO]- 382.10445 206.5
[M+Na-2H]- 344.06527 179.4
[M]+ 323.09005 168.8
[M]- 323.09115 168.8
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

No patent data available for this compound.