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
2
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 190.2
[M+Na]+ 407.17504 197.5
[M-H]- 383.17854 200.6
[M+NH4]+ 402.21964 204.6
[M+K]+ 423.14898 187.8
[M+H-H2O]+ 367.18308 182.7
[M+HCOO]- 429.18402 214.7
[M+CH3COO]- 443.19967 229.0
[M+Na-2H]- 405.16049 195.7
[M]+ 384.18527 196.9
[M]- 384.18637 196.9
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.