CID 227813

1900-40-9

Structural Information

Molecular Formula
C15H12N4O6
SMILES
C1=CC(=CC=C1NC(=O)CC(=O)NC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C15H12N4O6/c20-14(16-10-1-5-12(6-2-10)18(22)23)9-15(21)17-11-3-7-13(8-4-11)19(24)25/h1-8H,9H2,(H,16,20)(H,17,21)
InChIKey
WBLWPECXWHXTJN-UHFFFAOYSA-N
Compound name
N,N'-bis(4-nitrophenyl)propanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

344.07568 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.08296 172.9
[M+Na]+ 367.06490 174.7
[M-H]- 343.06840 178.9
[M+NH4]+ 362.10950 182.2
[M+K]+ 383.03884 164.5
[M+H-H2O]+ 327.07294 172.4
[M+HCOO]- 389.07388 198.4
[M+CH3COO]- 403.08953 202.5
[M+Na-2H]- 365.05035 180.3
[M]+ 344.07513 168.4
[M]- 344.07623 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

literature stripe

Patent stripe

patents stripe