PubChemLite - Green dnd-26 (C18H25BF2N4O)

Structural Information

Molecular Formula

SMILES

[B-]1(N2C(=CC(=C2C=C3[N+]1=C(C=C3)CCC(=O)NCCN(C)C)C)C)(F)F

InChI

InChI=1S/C18H25BF2N4O/c1-13-11-14(2)24-17(13)12-16-6-5-15(25(16)19(24,20)21)7-8-18(26)22-9-10-23(3)4/h5-6,11-12H,7-10H2,1-4H3,(H,22,26)

InChIKey

SXZBATLAPYSXND-UHFFFAOYSA-N

Compound name

3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-N-[2-(dimethylamino)ethyl]propanamide

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]+	363.21623	183.7
[M+Na]+	385.19817	191.8
[M-H]-	361.20167	184.6
[M+NH4]+	380.24277	201.0
[M+K]+	401.17211	181.9
[M+H-H2O]+	345.20621	179.4
[M+HCOO]-	407.20715	202.2
[M+CH3COO]-	421.22280	216.1
[M+Na-2H]-	383.18362	185.6
[M]+	362.20840	182.8
[M]-	362.20950	182.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.21623

183.7

[M+Na]+

385.19817

191.8

[M-H]-

361.20167

184.6

[M+NH4]+

380.24277

201.0

[M+K]+

401.17211

181.9

[M+H-H2O]+

345.20621

179.4

[M+HCOO]-

407.20715

202.2

[M+CH3COO]-

421.22280

216.1

[M+Na-2H]-

383.18362

185.6

[M]+

362.20840

182.8

[M]-

362.20950

182.8

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

Green dnd-26

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe