CID 112710

63665-89-4

Structural Information

Molecular Formula
C26H25N2S
SMILES
CCN1C(=CC2=[N+](C3=C(C=C2)C=C(C=C3)C)CC)SC4=C1C5=CC=CC=C5C=C4
InChI
InChI=1S/C26H25N2S/c1-4-27-21(13-11-20-16-18(3)10-14-23(20)27)17-25-28(5-2)26-22-9-7-6-8-19(22)12-15-24(26)29-25/h6-17H,4-5H2,1-3H3/q+1
InChIKey
QJCRSKKZJGCBAY-UHFFFAOYSA-N
Compound name
1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.17386 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.18114 201.2
[M+Na]+ 420.16308 212.0
[M-H]- 396.16658 208.6
[M+NH4]+ 415.20768 215.4
[M+K]+ 436.13702 197.1
[M+H-H2O]+ 380.17112 194.2
[M+HCOO]- 442.17206 213.6
[M+CH3COO]- 456.18771 210.5
[M+Na-2H]- 418.14853 203.9
[M]+ 397.17331 204.7
[M]- 397.17441 204.7
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.