CID 4148558

52525-55-0

Structural Information

Molecular Formula
C24H27N2O4S3
SMILES
CCN1C2=CC=CC=C2SC1=CC(=CC3=[N+](C4=CC=CC=C4S3)CCC(C)OS(=O)(=O)O)C
InChI
InChI=1S/C24H26N2O4S3/c1-4-25-19-9-5-7-11-21(19)31-23(25)15-17(2)16-24-26(14-13-18(3)30-33(27,28)29)20-10-6-8-12-22(20)32-24/h5-12,15-16,18H,4,13-14H2,1-3H3/p+1
InChIKey
ZYFOYDLYFBNRGW-UHFFFAOYSA-O
Compound name
4-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butan-2-yl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

503.11328 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.12056 218.5
[M+Na]+ 526.10250 225.9
[M-H]- 502.10600 222.5
[M+NH4]+ 521.14710 228.4
[M+K]+ 542.07644 213.2
[M+H-H2O]+ 486.11054 216.7
[M+HCOO]- 548.11148 219.3
[M+CH3COO]- 562.12713 224.8
[M+Na-2H]- 524.08795 219.2
[M]+ 503.11273 223.7
[M]- 503.11383 223.7
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

No patent data available for this compound.