CID 82977

12221-38-4

Structural Information

Molecular Formula
C22H28N5O2S
SMILES
CCN(CC)C1=CC=C(C=C1)N=NC2=[N+](C3=C(S2)C=C(C=C3)OCC)CCC(=O)N
InChI
InChI=1S/C22H27N5O2S/c1-4-26(5-2)17-9-7-16(8-10-17)24-25-22-27(14-13-21(23)28)19-12-11-18(29-6-3)15-20(19)30-22/h7-12,15H,4-6,13-14H2,1-3H3,(H-,23,28)/p+1
InChIKey
GRHVXNUZXNMRCV-UHFFFAOYSA-O
Compound name
3-[2-[[4-(diethylamino)phenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1994
Patents

426.19638 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.20366 198.9
[M+Na]+ 449.18560 211.1
[M+NH4]+ 444.23020 206.5
[M+K]+ 465.15954 204.3
[M-H]- 425.18910 206.6
[M+Na-2H]- 447.17105 206.7
[M]+ 426.19583 203.4
[M]- 426.19693 203.4
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

patents stripe