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 205.2
[M+Na]+ 428.18929 215.5
[M-H]- 404.19279 213.1
[M+NH4]+ 423.23389 219.3
[M+K]+ 444.16323 203.4
[M+H-H2O]+ 388.19733 200.8
[M+HCOO]- 450.19827 217.9
[M+CH3COO]- 464.21392 219.0
[M+Na-2H]- 426.17474 202.5
[M]+ 405.19952 211.5
[M]- 405.20062 211.5
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.