CID 174006

Kmokyvdjzcioci-uhfffaoysa-n

Structural Information

Molecular Formula
C26H30ClN2O4S2Se
SMILES
CCC(=CC1=[N+](C2=C([Se]1)C=CC(=C2)OC)CCCCS(=O)(=O)O)C=C3N(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-[2-[(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 237.4
[M+Na]+ 636.03927 250.1
[M+NH4]+ 631.08387 243.5
[M+K]+ 652.01321 242.0
[M-H]- 612.04277 239.9
[M+Na-2H]- 634.02472 239.1
[M]+ 613.04950 241.3
[M]- 613.05060 241.3
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.