CID 82977

Einecs 235-411-6

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 202.6
[M+Na]+ 449.18560 208.4
[M-H]- 425.18910 212.6
[M+NH4]+ 444.23020 214.8
[M+K]+ 465.15954 198.9
[M+H-H2O]+ 409.19364 194.7
[M+HCOO]- 471.19458 225.6
[M+CH3COO]- 485.21023 236.7
[M+Na-2H]- 447.17105 206.3
[M]+ 426.19583 209.8
[M]- 426.19693 209.8
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