CID 349158

3-phosphonobenzoic acid

Structural Information

Molecular Formula
C7H7O5P
SMILES
C1=CC(=CC(=C1)P(=O)(O)O)C(=O)O
InChI
InChI=1S/C7H7O5P/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)
InChIKey
ZKKXCRILZNBJJM-UHFFFAOYSA-N
Compound name
3-phosphonobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

152
Patents

202.00311 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.01039 140.0
[M+Na]+ 224.99233 147.6
[M-H]- 200.99583 139.0
[M+NH4]+ 220.03693 157.4
[M+K]+ 240.96627 145.9
[M+H-H2O]+ 185.00037 133.1
[M+HCOO]- 247.00131 164.6
[M+CH3COO]- 261.01696 175.6
[M+Na-2H]- 222.97778 143.0
[M]+ 202.00256 139.9
[M]- 202.00366 139.9
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