CID 123958

Krn-2391

Structural Information

Molecular Formula
C9H9N5O3
SMILES
C1=CC(=CN=C1)C(=NCCO[N+](=O)[O-])NC#N
InChI
InChI=1S/C9H9N5O3/c10-7-13-9(8-2-1-3-11-6-8)12-4-5-17-14(15)16/h1-3,6H,4-5H2,(H,12,13)
InChIKey
LRIFUWJWOSDOMV-UHFFFAOYSA-N
Compound name
2-[[(cyanoamino)-pyridin-3-ylmethylidene]amino]ethyl nitrate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

54
References

167
Patents

235.07054 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.07782 152.2
[M+Na]+ 258.05976 158.2
[M-H]- 234.06326 154.2
[M+NH4]+ 253.10436 165.2
[M+K]+ 274.03370 153.6
[M+H-H2O]+ 218.06780 141.0
[M+HCOO]- 280.06874 174.8
[M+CH3COO]- 294.08439 200.8
[M+Na-2H]- 256.04521 160.0
[M]+ 235.06999 145.9
[M]- 235.07109 145.9
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