CID 11969539

1742-90-1

Structural Information

Molecular Formula
C29H25N2S2
SMILES
CC/C(=C/C1=[N+](C2=C(S1)C=CC3=CC=CC=C32)C)/C=C/4\N(C5=C(S4)C=CC6=CC=CC=C65)C
InChI
InChI=1S/C29H25N2S2/c1-4-19(17-26-30(2)28-22-11-7-5-9-20(22)13-15-24(28)32-26)18-27-31(3)29-23-12-8-6-10-21(23)14-16-25(29)33-27/h5-18H,4H2,1-3H3/q+1
InChIKey
PKSGFGUEIRRUFZ-UHFFFAOYSA-N
Compound name
(2E)-1-methyl-2-[(2Z)-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.1459 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.15318 214.4
[M+Na]+ 488.13512 226.4
[M-H]- 464.13862 223.1
[M+NH4]+ 483.17972 229.2
[M+K]+ 504.10906 211.4
[M+H-H2O]+ 448.14316 210.2
[M+HCOO]- 510.14410 222.6
[M+CH3COO]- 524.15975 223.2
[M+Na-2H]- 486.12057 214.9
[M]+ 465.14535 220.5
[M]- 465.14645 220.5
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.