CID 71306572

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

Structural Information

Molecular Formula
C18H13BN2
SMILES
B1(NC2=CC=CC3=C2C(=CC=C3)N1)C4=CC=C(C=C4)C#C
InChI
InChI=1S/C18H13BN2/c1-2-13-9-11-15(12-10-13)19-20-16-7-3-5-14-6-4-8-17(21-19)18(14)16/h1,3-12,20-21H
InChIKey
TWFRZZNXKJNXLC-UHFFFAOYSA-N
Compound name
3-(4-ethynylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.1172 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.12448 167.1
[M+Na]+ 291.10642 177.6
[M-H]- 267.10992 166.3
[M+NH4]+ 286.15102 179.4
[M+K]+ 307.08036 164.9
[M+H-H2O]+ 251.11446 152.2
[M+HCOO]- 313.11540 175.6
[M+CH3COO]- 327.13105 174.7
[M+Na-2H]- 289.09187 172.1
[M]+ 268.11665 156.8
[M]- 268.11775 156.8
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.