CID 20724664

Pyrromethene 650

Structural Information

Molecular Formula
C16H18BF2N3
SMILES
[B-]1(N2C(=C(C(=C2C(=C3[N+]1=C(C(=C3C)C)C)C#N)C)C)C)(F)F
InChI
InChI=1S/C16H18BF2N3/c1-8-10(3)15-14(7-20)16-11(4)9(2)13(6)22(16)17(18,19)21(15)12(8)5/h1-6H3
InChIKey
LXNVCQRKLGCOPW-UHFFFAOYSA-N
Compound name
2,2-difluoro-4,5,6,10,11,12-hexamethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-8-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

301.1562 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.16348 162.1
[M+Na]+ 324.14542 175.7
[M+NH4]+ 319.19002 167.4
[M+K]+ 340.11936 168.5
[M-H]- 300.14892 154.8
[M+Na-2H]- 322.13087 162.6
[M]+ 301.15565 161.3
[M]- 301.15675 161.3
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