CID 816783

77977-72-1

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-/m0/s1
InChIKey
ZSMJZVLXJDNZHG-ZETCQYMHSA-N
Compound name
(2S)-2-hydroxy-2-(4-nitrophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

54
Patents

197.03242 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.03970 136.1
[M+Na]+ 220.02164 142.3
[M-H]- 196.02514 137.4
[M+NH4]+ 215.06624 152.8
[M+K]+ 235.99558 137.0
[M+H-H2O]+ 180.02968 135.2
[M+HCOO]- 242.03062 158.0
[M+CH3COO]- 256.04627 171.9
[M+Na-2H]- 218.00709 141.9
[M]+ 197.03187 133.4
[M]- 197.03297 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

No literature data available for this compound.

Patent stripe

patents stripe