CID 17750227

851335-09-6

Structural Information

Molecular Formula
C7H6BClO4
SMILES
B(C1=C(C=C(C=C1)C(=O)O)Cl)(O)O
InChI
InChI=1S/C7H6BClO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,12-13H,(H,10,11)
InChIKey
FYDHSNLXZRGWFU-UHFFFAOYSA-N
Compound name
4-borono-3-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

24
References

209
Patents

200.00476 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.01204 133.7
[M+Na]+ 222.99398 142.6
[M-H]- 198.99748 134.1
[M+NH4]+ 218.03858 152.0
[M+K]+ 238.96792 139.0
[M+H-H2O]+ 183.00202 130.2
[M+HCOO]- 245.00296 148.9
[M+CH3COO]- 259.01861 175.4
[M+Na-2H]- 220.97943 137.1
[M]+ 200.00421 134.3
[M]- 200.00531 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