CID 6914181

52749-17-4

Structural Information

Molecular Formula
C25H27N2O2S2
SMILES
CC/C(=C\C1=[N+](C2=C(S1)C=CC(=C2)C)CC(=O)O)/C=C\3/N(C4=C(S3)C=CC(=C4)C)CC
InChI
InChI=1S/C25H26N2O2S2/c1-5-18(13-23-26(6-2)19-11-16(3)7-9-21(19)30-23)14-24-27(15-25(28)29)20-12-17(4)8-10-22(20)31-24/h7-14H,5-6,15H2,1-4H3/p+1
InChIKey
FRMNAFRWMAEMRV-UHFFFAOYSA-O
Compound name
2-[2-[(E)-2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.1514 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.15868 210.1
[M+Na]+ 474.14062 219.2
[M-H]- 450.14412 215.5
[M+NH4]+ 469.18522 222.9
[M+K]+ 490.11456 205.7
[M+H-H2O]+ 434.14866 207.1
[M+HCOO]- 496.14960 216.4
[M+CH3COO]- 510.16525 222.2
[M+Na-2H]- 472.12607 206.0
[M]+ 451.15085 215.4
[M]- 451.15195 215.4
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.