CID 118812

35379-58-9

Structural Information

Molecular Formula
C25H25N2O4S2
SMILES
CCC(=CC1=[N+](C2=CC=CC=C2S1)CCC(=O)O)C=C3N(C4=CC=CC=C4S3)CCC(=O)O
InChI
InChI=1S/C25H24N2O4S2/c1-2-17(15-22-26(13-11-24(28)29)18-7-3-5-9-20(18)32-22)16-23-27(14-12-25(30)31)19-8-4-6-10-21(19)33-23/h3-10,15-16H,2,11-14H2,1H3,(H-,28,29,30,31)/p+1
InChIKey
KDSIASSODAWJDE-UHFFFAOYSA-O
Compound name
3-[2-[2-[[3-(2-carboxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.12558 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.13286 215.1
[M+Na]+ 504.11480 221.1
[M-H]- 480.11830 218.5
[M+NH4]+ 499.15940 224.9
[M+K]+ 520.08874 208.3
[M+H-H2O]+ 464.12284 212.1
[M+HCOO]- 526.12378 219.5
[M+CH3COO]- 540.13943 221.6
[M+Na-2H]- 502.10025 212.3
[M]+ 481.12503 219.3
[M]- 481.12613 219.3
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.