CID 20521

Nile blue 2b

Structural Information

Molecular Formula
C27H26N3O
SMILES
CC[N+](=C1C=CC2=NC3=C(C=C(C4=CC=CC=C43)NCC5=CC=CC=C5)OC2=C1)CC
InChI
InChI=1S/C27H25N3O/c1-3-30(4-2)20-14-15-23-25(16-20)31-26-17-24(28-18-19-10-6-5-7-11-19)21-12-8-9-13-22(21)27(26)29-23/h5-17H,3-4,18H2,1-2H3/p+1
InChIKey
UDAUFXZFPIDPJB-UHFFFAOYSA-O
Compound name
[5-(benzylamino)benzo[a]phenoxazin-9-ylidene]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

849
Patents

408.20758 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.21486 203.8
[M+Na]+ 431.19680 210.9
[M-H]- 407.20030 213.2
[M+NH4]+ 426.24140 213.7
[M+K]+ 447.17074 199.1
[M+H-H2O]+ 391.20484 193.7
[M+HCOO]- 453.20578 223.4
[M+CH3COO]- 467.22143 212.4
[M+Na-2H]- 429.18225 214.3
[M]+ 408.20703 206.0
[M]- 408.20813 206.0
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