CID 44148331

Einecs 289-009-0

Structural Information

Molecular Formula
C27H30N5O2S
SMILES
CCN(CC1=CC=CC=C1)C2=CC=C(C=C2)N=NC3=[N+](C4=C(S3)C=C(C=C4)OCC)CCC(=O)N
InChI
InChI=1S/C27H29N5O2S/c1-3-31(19-20-8-6-5-7-9-20)22-12-10-21(11-13-22)29-30-27-32(17-16-26(28)33)24-15-14-23(34-4-2)18-25(24)35-27/h5-15,18H,3-4,16-17,19H2,1-2H3,(H-,28,33)/p+1
InChIKey
LVSLSNBKZWEAIM-UHFFFAOYSA-O
Compound name
3-[2-[[4-[benzyl(ethyl)amino]phenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.21204 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.21932 214.5
[M+Na]+ 511.20126 228.6
[M+NH4]+ 506.24586 222.5
[M+K]+ 527.17520 220.2
[M-H]- 487.20476 224.9
[M+Na-2H]- 509.18671 225.2
[M]+ 488.21149 220.2
[M]- 488.21259 220.2
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.