CID 6913492

Einecs 264-558-9

Structural Information

Molecular Formula
C26H30ClN2O4S2Se
SMILES
CC/C(=C\C1=[N+](C2=C([Se]1)C=CC(=C2)OC)CCCCS(=O)(=O)O)/C=C\3/N(C4=C(S3)C=CC(=C4)Cl)CC
InChI
InChI=1S/C26H29ClN2O4S2Se/c1-4-18(14-25-28(5-2)21-16-19(27)8-10-23(21)34-25)15-26-29(12-6-7-13-35(30,31)32)22-17-20(33-3)9-11-24(22)36-26/h8-11,14-17H,4-7,12-13H2,1-3H3/p+1
InChIKey
KMOKYVDJZCIOCI-UHFFFAOYSA-O
Compound name
4-[2-[(E)-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxy-1,3-benzoselenazol-3-ium-3-yl]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

613.05005 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.05733 245.3
[M+Na]+ 636.03927 253.0
[M-H]- 612.04277 249.9
[M+NH4]+ 631.08387 254.1
[M+K]+ 652.01321 239.1
[M+H-H2O]+ 596.04731 242.2
[M+HCOO]- 658.04825 245.8
[M+CH3COO]- 672.06390 236.1
[M+Na-2H]- 634.02472 242.1
[M]+ 613.04950 254.8
[M]- 613.05060 254.8
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.