CID 9569530

Mls003171560

Structural Information

Molecular Formula
C15H11N3O5
SMILES
C1OC2=C(O1)C=C(C=C2)/C=N/NC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C15H11N3O5/c19-15(11-2-4-12(5-3-11)18(20)21)17-16-8-10-1-6-13-14(7-10)23-9-22-13/h1-8H,9H2,(H,17,19)/b16-8+
InChIKey
GSYBZWGFOONKKQ-LZYBPNLTSA-N
Compound name
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.0699 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.07718 167.8
[M+Na]+ 336.05912 172.7
[M-H]- 312.06262 177.9
[M+NH4]+ 331.10372 180.8
[M+K]+ 352.03306 168.3
[M+H-H2O]+ 296.06716 164.2
[M+HCOO]- 358.06810 193.2
[M+CH3COO]- 372.08375 203.6
[M+Na-2H]- 334.04457 176.9
[M]+ 313.06935 168.4
[M]- 313.07045 168.4
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.