CID 196743

3-hmnbp

Structural Information

Molecular Formula
C13H13NO6
SMILES
CC(=O)C(=CC1=CC(=C(C(=C1)O)OC)[N+](=O)[O-])C(=O)C
InChI
InChI=1S/C13H13NO6/c1-7(15)10(8(2)16)4-9-5-11(14(18)19)13(20-3)12(17)6-9/h4-6,17H,1-3H3
InChIKey
HIEZRGPTEOHFQX-UHFFFAOYSA-N
Compound name
3-[(3-hydroxy-4-methoxy-5-nitrophenyl)methylidene]pentane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

279.07428 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.08156 157.9
[M+Na]+ 302.06350 164.4
[M-H]- 278.06700 160.5
[M+NH4]+ 297.10810 172.3
[M+K]+ 318.03744 158.9
[M+H-H2O]+ 262.07154 156.5
[M+HCOO]- 324.07248 179.2
[M+CH3COO]- 338.08813 192.5
[M+Na-2H]- 300.04895 159.5
[M]+ 279.07373 158.9
[M]- 279.07483 158.9
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