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

0
References

824
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

No literature data available for this compound.

Patent stripe

patents stripe