CID 103586

52078-66-7

Structural Information

Molecular Formula
C25H29N2O2
SMILES
CCN1C2=C(C=C(C(=C2)C)C)OC1=CC=CC3=[N+](C4=C(O3)C=C(C(=C4)C)C)CC
InChI
InChI=1S/C25H29N2O2/c1-7-26-20-12-16(3)18(5)14-22(20)28-24(26)10-9-11-25-27(8-2)21-13-17(4)19(6)15-23(21)29-25/h9-15H,7-8H2,1-6H3/q+1
InChIKey
VHGHSGHFZGQVMF-UHFFFAOYSA-N
Compound name
3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5,6-dimethyl-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.2229 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.23018 204.6
[M+Na]+ 412.21212 216.4
[M-H]- 388.21562 213.4
[M+NH4]+ 407.25672 217.6
[M+K]+ 428.18606 205.2
[M+H-H2O]+ 372.22016 199.7
[M+HCOO]- 434.22110 221.8
[M+CH3COO]- 448.23675 219.7
[M+Na-2H]- 410.19757 204.1
[M]+ 389.22235 211.6
[M]- 389.22345 211.6
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.