CID 98596

10463-37-3

Structural Information

Molecular Formula
C8H6N2O7
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])CC(=O)O
InChI
InChI=1S/C8H6N2O7/c11-7(12)3-4-1-5(9(14)15)8(13)6(2-4)10(16)17/h1-2,13H,3H2,(H,11,12)
InChIKey
MLVYQQLUGFSXQH-UHFFFAOYSA-N
Compound name
2-(4-hydroxy-3,5-dinitrophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

39
Patents

242.0175 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.02478 145.4
[M+Na]+ 265.00672 151.6
[M-H]- 241.01022 147.0
[M+NH4]+ 260.05132 159.2
[M+K]+ 280.98066 142.0
[M+H-H2O]+ 225.01476 148.5
[M+HCOO]- 287.01570 168.4
[M+CH3COO]- 301.03135 175.9
[M+Na-2H]- 262.99217 152.5
[M]+ 242.01695 142.4
[M]- 242.01805 142.4
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