CID 11970186

Einecs 242-119-2

Structural Information

Molecular Formula
C36H28N3S2
SMILES
CC1=C(C2=CC=CC=C2N1)/C(=C\C3=[N+](C4=C(S3)C=CC5=CC=CC=C54)C)/C=C/6\N(C7=C(S6)C=CC8=CC=CC=C87)C
InChI
InChI=1S/C36H27N3S2/c1-22-34(28-14-8-9-15-29(28)37-22)25(20-32-38(2)35-26-12-6-4-10-23(26)16-18-30(35)40-32)21-33-39(3)36-27-13-7-5-11-24(27)17-19-31(36)41-33/h4-21H,1-3H3/p+1/b32-20+
InChIKey
LEEOBZBQFFYSBT-UZWMFBFFSA-O
Compound name
(2E)-1-methyl-2-[(Z)-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-(2-methyl-1H-indol-3-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.1725 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.17978 237.1
[M+Na]+ 589.16172 249.9
[M-H]- 565.16522 248.5
[M+NH4]+ 584.20632 248.4
[M+K]+ 605.13566 234.4
[M+H-H2O]+ 549.16976 233.5
[M+HCOO]- 611.17070 244.0
[M+CH3COO]- 625.18635 244.3
[M+Na-2H]- 587.14717 235.2
[M]+ 566.17195 244.0
[M]- 566.17305 244.0
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

No patent data available for this compound.