CID 85509

2-nitrobenzene-1,3,5-triol

Structural Information

Molecular Formula
C6H5NO5
SMILES
C1=C(C=C(C(=C1O)[N+](=O)[O-])O)O
InChI
InChI=1S/C6H5NO5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H
InChIKey
QSVQZFVXAUGEMT-UHFFFAOYSA-N
Compound name
2-nitrobenzene-1,3,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

304
Patents

171.01677 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.02405 127.4
[M+Na]+ 194.00599 136.0
[M-H]- 170.00949 128.2
[M+NH4]+ 189.05059 145.3
[M+K]+ 209.97993 129.9
[M+H-H2O]+ 154.01403 127.3
[M+HCOO]- 216.01497 150.2
[M+CH3COO]- 230.03062 165.0
[M+Na-2H]- 191.99144 134.9
[M]+ 171.01622 124.9
[M]- 171.01732 124.9
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