CID 510153

Schembl11839067

Structural Information

Molecular Formula
C14H12N4O5
SMILES
C1=CC=NC(=C1)CCNC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H12N4O5/c19-14(16-6-4-11-3-1-2-5-15-11)10-7-12(17(20)21)9-13(8-10)18(22)23/h1-3,5,7-9H,4,6H2,(H,16,19)
InChIKey
KNQBJTZVGQKUAT-UHFFFAOYSA-N
Compound name
3,5-dinitro-N-(2-pyridin-2-ylethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

316.08078 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.08806 168.5
[M+Na]+ 339.07000 171.9
[M-H]- 315.07350 173.6
[M+NH4]+ 334.11460 178.3
[M+K]+ 355.04394 161.0
[M+H-H2O]+ 299.07804 167.9
[M+HCOO]- 361.07898 192.9
[M+CH3COO]- 375.09463 196.4
[M+Na-2H]- 337.05545 177.2
[M]+ 316.08023 164.9
[M]- 316.08133 164.9
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

patents stripe