CID 173994

Dtxsid70886656

Structural Information

Molecular Formula
C25H29N2OS
SMILES
CCC(=CC1=[N+](C2=CC=CC=C2S1)CC)C=C3N(C4=C(O3)C=C(C(=C4)C)C)CC
InChI
InChI=1S/C25H29N2OS/c1-6-19(16-25-27(8-3)20-11-9-10-12-23(20)29-25)15-24-26(7-2)21-13-17(4)18(5)14-22(21)28-24/h9-16H,6-8H2,1-5H3/q+1
InChIKey
HIWQEXLQRKCQOO-UHFFFAOYSA-N
Compound name
3-ethyl-2-[2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5,6-dimethyl-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.20007 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.20735 198.7
[M+Na]+ 428.18929 215.2
[M+NH4]+ 423.23389 208.0
[M+K]+ 444.16323 208.2
[M-H]- 404.19279 205.7
[M+Na-2H]- 426.17474 203.2
[M]+ 405.19952 204.1
[M]- 405.20062 204.1
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.