CID 3034887

Dtxsid5064702

Structural Information

Molecular Formula
C25H23Cl2N2O4S2
SMILES
CCC(=CC1=[N+](C2=C(S1)C=CC(=C2)Cl)CCC(=O)O)C=C3N(C4=C(S3)C=CC(=C4)Cl)CCC(=O)O
InChI
InChI=1S/C25H22Cl2N2O4S2/c1-2-15(11-22-28(9-7-24(30)31)18-13-16(26)3-5-20(18)34-22)12-23-29(10-8-25(32)33)19-14-17(27)4-6-21(19)35-23/h3-6,11-14H,2,7-10H2,1H3,(H-,30,31,32,33)/p+1
InChIKey
DQSWTRXLMLPWPV-UHFFFAOYSA-O
Compound name
3-[2-[2-[[3-(2-carboxyethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzothiazol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

549.0476 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.05488 221.7
[M+Na]+ 572.03682 234.6
[M+NH4]+ 567.08142 228.1
[M+K]+ 588.01076 227.5
[M-H]- 548.04032 223.9
[M+Na-2H]- 570.02227 223.5
[M]+ 549.04705 225.7
[M]- 549.04815 225.7
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

patents stripe