CID 109019

60810-05-1

Structural Information

Molecular Formula
C21H24N6O4S
SMILES
CCN(CCC(=O)N(C)CCO)C1=CC=C(C=C1)N=NC2=C3C=C(C=CC3=NS2)[N+](=O)[O-]
InChI
InChI=1S/C21H24N6O4S/c1-3-26(11-10-20(29)25(2)12-13-28)16-6-4-15(5-7-16)22-23-21-18-14-17(27(30)31)8-9-19(18)24-32-21/h4-9,14,28H,3,10-13H2,1-2H3
InChIKey
YGNMNEXULHORSX-UHFFFAOYSA-N
Compound name
3-[N-ethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]-N-(2-hydroxyethyl)-N-methylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.158 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.16528 204.4
[M+Na]+ 479.14722 206.8
[M-H]- 455.15072 214.1
[M+NH4]+ 474.19182 213.9
[M+K]+ 495.12116 200.7
[M+H-H2O]+ 439.15526 197.8
[M+HCOO]- 501.15620 228.2
[M+CH3COO]- 515.17185 241.4
[M+Na-2H]- 477.13267 209.7
[M]+ 456.15745 210.2
[M]- 456.15855 210.2
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.