CID 510157

Schembl11824511

Structural Information

Molecular Formula
C14H12N4O5
SMILES
CC(C1=CC=CC=N1)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H12N4O5/c1-9(13-4-2-3-5-15-13)16-14(19)10-6-11(17(20)21)8-12(7-10)18(22)23/h2-9H,1H3,(H,16,19)
InChIKey
DYTJULFZHOMLPE-UHFFFAOYSA-N
Compound name
3,5-dinitro-N-(1-pyridin-2-ylethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

316.08078 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.08806 167.6
[M+Na]+ 339.07000 170.8
[M-H]- 315.07350 172.8
[M+NH4]+ 334.11460 177.4
[M+K]+ 355.04394 160.5
[M+H-H2O]+ 299.07804 167.2
[M+HCOO]- 361.07898 191.1
[M+CH3COO]- 375.09463 197.0
[M+Na-2H]- 337.05545 175.3
[M]+ 316.08023 163.5
[M]- 316.08133 163.5
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.