CID 392993

Nsc694235

Structural Information

Molecular Formula
C27H20N4O2
SMILES
C1=CC(=CC=C1C2=NC3=C(O2)C=C(C=C3)CC4=CC5=C(C=C4)N=C(O5)C6=CC=C(C=C6)N)N
InChI
InChI=1S/C27H20N4O2/c28-20-7-3-18(4-8-20)26-30-22-11-1-16(14-24(22)32-26)13-17-2-12-23-25(15-17)33-27(31-23)19-5-9-21(29)10-6-19/h1-12,14-15H,13,28-29H2
InChIKey
WRXMSGVSOCIFMR-UHFFFAOYSA-N
Compound name
4-[6-[[2-(4-aminophenyl)-1,3-benzoxazol-6-yl]methyl]-1,3-benzoxazol-2-yl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.15863 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.16591 203.1
[M+Na]+ 455.14785 214.5
[M-H]- 431.15135 217.8
[M+NH4]+ 450.19245 211.7
[M+K]+ 471.12179 208.4
[M+H-H2O]+ 415.15589 193.0
[M+HCOO]- 477.15683 225.4
[M+CH3COO]- 491.17248 213.8
[M+Na-2H]- 453.13330 205.8
[M]+ 432.15808 207.7
[M]- 432.15918 207.7
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

No patent data available for this compound.