CID 44145927

6-methoxy-3-methyl-2-(4-(n-(3-aminopropyl)-n-ethylamino)phenylazo)benzothiazolium, dithiocyanate

Structural Information

Molecular Formula
C20H26N5OS
SMILES
CCN(CCCN)C1=CC=C(C=C1)N=NC2=[N+](C3=C(S2)C=C(C=C3)OC)C
InChI
InChI=1S/C20H26N5OS/c1-4-25(13-5-12-21)16-8-6-15(7-9-16)22-23-20-24(2)18-11-10-17(26-3)14-19(18)27-20/h6-11,14H,4-5,12-13,21H2,1-3H3/q+1
InChIKey
RPGKCNNZNXKTQE-UHFFFAOYSA-N
Compound name
N'-ethyl-N'-[4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.18582 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.19310 187.7
[M+Na]+ 407.17504 201.3
[M+NH4]+ 402.21964 196.8
[M+K]+ 423.14898 193.6
[M-H]- 383.17854 196.6
[M+Na-2H]- 405.16049 196.8
[M]+ 384.18527 192.9
[M]- 384.18637 192.9
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.