CID 86261909

1595-15-9

Structural Information

Molecular Formula
C7H6N2O4
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])/C=N/O)O
InChI
InChI=1S/C7H6N2O4/c10-7-2-1-6(9(12)13)3-5(7)4-8-11/h1-4,10-11H/b8-4+
InChIKey
DVBKBUGAIYQNOE-XBXARRHUSA-N
Compound name
2-[(E)-hydroxyiminomethyl]-4-nitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

182.03276 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.040036 131.7
[M+Na]+ 205.021978 139.4
[M-H]- 181.025484 134.8
[M+NH4]+ 200.066583 150.0
[M+K]+ 220.995918 133.7
[M+H-H2O]+ 165.030020 130.6
[M+HCOO]- 227.030961 158.2
[M+CH3COO]- 241.046611 173.2
[M+Na-2H]- 203.007426 140.5
[M]+ 182.03221142 129.9
[M]- 182.03330858 129.9
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