CID 113888

Einecs 264-478-4

Structural Information

Molecular Formula
C30H27N2OS3
SMILES
CCN1C2=C(C=C(C(=C2)C)OC)SC1=CC(=CC3=[N+](C4=C(S3)C=CC5=CC=CC=C54)C)C6=CC=CS6
InChI
InChI=1S/C30H27N2OS3/c1-5-32-23-15-19(2)24(33-4)18-27(23)36-29(32)17-21(25-11-8-14-34-25)16-28-31(3)30-22-10-7-6-9-20(22)12-13-26(30)35-28/h6-18H,5H2,1-4H3/q+1
InChIKey
UFPPINNLIVJPNT-UHFFFAOYSA-N
Compound name
2-[3-(3-ethyl-6-methoxy-5-methyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylprop-1-enyl]-1-methylbenzo[e][1,3]benzothiazol-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.12854 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.13582 228.5
[M+Na]+ 550.11776 241.4
[M-H]- 526.12126 239.8
[M+NH4]+ 545.16236 242.3
[M+K]+ 566.09170 227.6
[M+H-H2O]+ 510.12580 227.4
[M+HCOO]- 572.12674 234.6
[M+CH3COO]- 586.14239 237.0
[M+Na-2H]- 548.10321 225.4
[M]+ 527.12799 236.7
[M]- 527.12909 236.7
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.