PubChemLite - Bodipy-x-alkyne (C26H29BF2N2O)

Structural Information

Molecular Formula

SMILES

[B-]1(N2C(=C(C(=C2C(=C3[N+]1=C(C(=C3C)CC)C)C4=CC=C(C=C4)OCC#C)C)CC)C)(F)F

InChI

InChI=1S/C26H29BF2N2O/c1-8-15-32-21-13-11-20(12-14-21)24-25-16(4)22(9-2)18(6)30(25)27(28,29)31-19(7)23(10-3)17(5)26(24)31/h1,11-14H,9-10,15H2,2-7H3

InChIKey

BAUOLRCAARTXSE-UHFFFAOYSA-N

Compound name

5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-8-(4-prop-2-ynoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	435.24138	208.4
[M+Na]+	457.22332	222.7
[M-H]-	433.22682	209.2
[M+NH4]+	452.26792	221.4
[M+K]+	473.19726	205.3
[M+H-H2O]+	417.23136	197.1
[M+HCOO]-	479.23230	218.3
[M+CH3COO]-	493.24795	231.0
[M+Na-2H]-	455.20877	203.8
[M]+	434.23355	204.4
[M]-	434.23465	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.24138

208.4

[M+Na]+

457.22332

222.7

[M-H]-

433.22682

209.2

[M+NH4]+

452.26792

221.4

[M+K]+

473.19726

205.3

[M+H-H2O]+

417.23136

197.1

[M+HCOO]-

479.23230

218.3

[M+CH3COO]-

493.24795

231.0

[M+Na-2H]-

455.20877

203.8

[M]+

434.23355

204.4

[M]-

434.23465

204.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Bodipy-x-alkyne

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe