CID 44148331

Benzothiazolium, 3-(3-amino-3-oxopropyl)-6-ethoxy-2-((4-(ethyl(phenylmethyl)amino)phenyl)azo)-, chloride

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 219.8
[M+Na]+ 511.20126 224.5
[M-H]- 487.20476 232.3
[M+NH4]+ 506.24586 228.7
[M+K]+ 527.17520 213.8
[M+H-H2O]+ 471.20930 210.4
[M+HCOO]- 533.21024 242.4
[M+CH3COO]- 547.22589 247.1
[M+Na-2H]- 509.18671 223.6
[M]+ 488.21149 226.1
[M]- 488.21259 226.1
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.