CID 135425021

119034-11-6

Structural Information

Molecular Formula
C12H10N4O3
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N/N=C/C2=CC=CN2
InChI
InChI=1S/C12H10N4O3/c17-12(15-14-8-10-4-2-6-13-10)9-3-1-5-11(7-9)16(18)19/h1-8,13H,(H,15,17)/b14-8+
InChIKey
FUPAWSGZKUYSQL-RIYZIHGNSA-N
Compound name
3-nitro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

258.0753 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.082576 153.2
[M+Na]+ 281.064518 158.1
[M-H]- 257.068024 158.8
[M+NH4]+ 276.109123 168.3
[M+K]+ 297.038458 150.9
[M+H-H2O]+ 241.072560 149.1
[M+HCOO]- 303.073501 180.4
[M+CH3COO]- 317.089151 190.3
[M+Na-2H]- 279.049966 160.7
[M]+ 258.07475142 149.5
[M]- 258.07584858 149.5
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.