CID 816785

77977-73-2

Structural Information

Molecular Formula
C8H7NO5
SMILES
C1=CC(=CC=C1[C@H](C(=O)O)O)[N+](=O)[O-]
InChI
InChI=1S/C8H7NO5/c10-7(8(11)12)5-1-3-6(4-2-5)9(13)14/h1-4,7,10H,(H,11,12)/t7-/m1/s1
InChIKey
ZSMJZVLXJDNZHG-SSDOTTSWSA-N
Compound name
(2R)-2-hydroxy-2-(4-nitrophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

136
Patents

197.03242 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.039696 136.1
[M+Na]+ 220.021638 142.3
[M-H]- 196.025144 137.4
[M+NH4]+ 215.066243 152.8
[M+K]+ 235.995578 137.0
[M+H-H2O]+ 180.029680 135.2
[M+HCOO]- 242.030621 158.0
[M+CH3COO]- 256.046271 171.9
[M+Na-2H]- 218.007086 141.9
[M]+ 197.03187142 133.4
[M]- 197.03296858 133.4
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