CID 86727

Dtxsid0066373

Structural Information

Molecular Formula
C31H29N2S2
SMILES
CCC(=CC1=[N+](C2=CC3=CC=CC=C3C=C2S1)CC)C=C4N(C5=CC6=CC=CC=C6C=C5S4)CC
InChI
InChI=1S/C31H29N2S2/c1-4-21(15-30-32(5-2)26-17-22-11-7-9-13-24(22)19-28(26)34-30)16-31-33(6-3)27-18-23-12-8-10-14-25(23)20-29(27)35-31/h7-20H,4-6H2,1-3H3/q+1
InChIKey
DSQIEYUHVDXVHK-UHFFFAOYSA-N
Compound name
3-ethyl-2-[2-[(3-ethylbenzo[f][1,3]benzothiazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.17722 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.18450 222.8
[M+Na]+ 516.16644 233.8
[M-H]- 492.16994 230.9
[M+NH4]+ 511.21104 236.3
[M+K]+ 532.14038 218.4
[M+H-H2O]+ 476.17448 218.1
[M+HCOO]- 538.17542 230.2
[M+CH3COO]- 552.19107 230.6
[M+Na-2H]- 514.15189 222.3
[M]+ 493.17667 229.2
[M]- 493.17777 229.2
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.