CID 174000

63870-54-2

Structural Information

Molecular Formula
C26H28ClN2O3S2
SMILES
CCC(=CC1=[N+](C2=C(S1)C=C(C(=C2)C)OC)CCC(=O)O)C=C3N(C4=C(S3)C=CC(=C4)Cl)CC
InChI
InChI=1S/C26H27ClN2O3S2/c1-5-17(12-24-28(6-2)20-14-18(27)7-8-22(20)33-24)13-25-29(10-9-26(30)31)19-11-16(3)21(32-4)15-23(19)34-25/h7-8,11-15H,5-6,9-10H2,1-4H3/p+1
InChIKey
PTPIQPCMCZGZED-UHFFFAOYSA-O
Compound name
3-[2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.123 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.13028 223.8
[M+Na]+ 538.11222 233.0
[M-H]- 514.11572 229.3
[M+NH4]+ 533.15682 234.9
[M+K]+ 554.08616 219.2
[M+H-H2O]+ 498.12026 221.5
[M+HCOO]- 560.12120 225.4
[M+CH3COO]- 574.13685 231.4
[M+Na-2H]- 536.09767 218.9
[M]+ 515.12245 233.1
[M]- 515.12355 233.1
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.