CID 447364

4-hydroxy-3-nitrophenylacetic acid

Structural Information

Molecular Formula
C8H7NO5
SMILES
C1=CC(=C(C=C1CC(=O)O)[N+](=O)[O-])O
InChI
InChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)
InChIKey
QBHBHOSRLDPIHG-UHFFFAOYSA-N
Compound name
2-(4-hydroxy-3-nitrophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

284
References

714
Patents

197.03242 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.03970 135.9
[M+Na]+ 220.02164 143.2
[M-H]- 196.02514 137.5
[M+NH4]+ 215.06624 153.0
[M+K]+ 235.99558 137.5
[M+H-H2O]+ 180.02968 135.2
[M+HCOO]- 242.03062 158.8
[M+CH3COO]- 256.04627 172.3
[M+Na-2H]- 218.00709 142.3
[M]+ 197.03187 134.3
[M]- 197.03297 134.3
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