CID 600590

63989-40-2

Structural Information

Molecular Formula
C9H9N3O3
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])C#N)NCCO
InChI
InChI=1S/C9H9N3O3/c10-6-7-5-8(12(14)15)1-2-9(7)11-3-4-13/h1-2,5,11,13H,3-4H2
InChIKey
AADOGXABUHCROC-UHFFFAOYSA-N
Compound name
2-(2-hydroxyethylamino)-5-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

207.06439 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.07167 147.5
[M+Na]+ 230.05361 155.8
[M-H]- 206.05711 149.5
[M+NH4]+ 225.09821 162.8
[M+K]+ 246.02755 149.6
[M+H-H2O]+ 190.06165 139.0
[M+HCOO]- 252.06259 168.8
[M+CH3COO]- 266.07824 192.6
[M+Na-2H]- 228.03906 153.8
[M]+ 207.06384 140.6
[M]- 207.06494 140.6
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