CID 279168

4-nitro-2-phosphono-benzoic acid

Structural Information

Molecular Formula
C7H6NO7P
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])P(=O)(O)O)C(=O)O
InChI
InChI=1S/C7H6NO7P/c9-7(10)5-2-1-4(8(11)12)3-6(5)16(13,14)15/h1-3H,(H,9,10)(H2,13,14,15)
InChIKey
PFWUFGANONPVGT-UHFFFAOYSA-N
Compound name
4-nitro-2-phosphonobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

246.98819 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.99547 143.0
[M+Na]+ 269.97741 149.8
[M-H]- 245.98091 142.6
[M+NH4]+ 265.02201 157.8
[M+K]+ 285.95135 144.7
[M+H-H2O]+ 229.98545 140.5
[M+HCOO]- 291.98639 168.8
[M+CH3COO]- 306.00204 177.2
[M+Na-2H]- 267.96286 148.9
[M]+ 246.98764 141.9
[M]- 246.98874 141.9
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