CID 71306579

2-(4-carboxyphenyl)-2,3-dihydro-1h-naphtho[1,8-de][1,3,2]diazaborinine

Structural Information

Molecular Formula
C17H13BN2O2
SMILES
B1(NC2=CC=CC3=C2C(=CC=C3)N1)C4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C17H13BN2O2/c21-17(22)12-7-9-13(10-8-12)18-19-14-5-1-3-11-4-2-6-15(20-18)16(11)14/h1-10,19-20H,(H,21,22)
InChIKey
IMYKKAVBNVCLAU-UHFFFAOYSA-N
Compound name
4-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.107 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.11428 164.8
[M+Na]+ 311.09622 171.6
[M-H]- 287.09972 165.6
[M+NH4]+ 306.14082 177.3
[M+K]+ 327.07016 164.2
[M+H-H2O]+ 271.10426 155.8
[M+HCOO]- 333.10520 176.8
[M+CH3COO]- 347.12085 173.7
[M+Na-2H]- 309.08167 171.2
[M]+ 288.10645 160.0
[M]- 288.10755 160.0
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

No patent data available for this compound.