CID 23355478

12221-39-5

Structural Information

Molecular Formula
C22H28N5OS
SMILES
CCN(CC)C1=C(C=C(C=C1)N=NC2=[N+](C3=C(S2)C=C(C=C3)C)CCC(=O)N)C
InChI
InChI=1S/C22H27N5OS/c1-5-26(6-2)18-10-8-17(14-16(18)4)24-25-22-27(12-11-21(23)28)19-9-7-15(3)13-20(19)29-22/h7-10,13-14H,5-6,11-12H2,1-4H3,(H-,23,28)/p+1
InChIKey
BXFFDMXNHFOEJO-UHFFFAOYSA-O
Compound name
3-[2-[[4-(diethylamino)-3-methylphenyl]diazenyl]-6-methyl-1,3-benzothiazol-3-ium-3-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.20145 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.20873 196.7
[M+Na]+ 433.19067 209.8
[M+NH4]+ 428.23527 205.0
[M+K]+ 449.16461 202.6
[M-H]- 409.19417 205.0
[M+Na-2H]- 431.17612 204.6
[M]+ 410.20090 201.6
[M]- 410.20200 201.6
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.