CID 135583304

Einecs 272-962-1

Structural Information

Molecular Formula
C28H25N2OS
SMILES
CC1=CSC(=[N+]1CC2=CC=CC=C2)/C=C/C=C\3/N(C4=CC=CC=C4O3)CC5=CC=CC=C5
InChI
InChI=1S/C28H25N2OS/c1-22-21-32-28(29(22)19-23-11-4-2-5-12-23)18-10-17-27-30(20-24-13-6-3-7-14-24)25-15-8-9-16-26(25)31-27/h2-18,21H,19-20H2,1H3/q+1
InChIKey
GTDNVMGCKOHDHB-UHFFFAOYSA-N
Compound name
(2Z)-3-benzyl-2-[(E)-3-(3-benzyl-4-methyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.16876 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.17604 213.0
[M+Na]+ 460.15798 221.2
[M-H]- 436.16148 225.2
[M+NH4]+ 455.20258 223.2
[M+K]+ 476.13192 207.8
[M+H-H2O]+ 420.16602 206.0
[M+HCOO]- 482.16696 227.4
[M+CH3COO]- 496.18261 221.6
[M+Na-2H]- 458.14343 211.1
[M]+ 437.16821 214.6
[M]- 437.16931 214.6
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.