CID 13643261

105076-77-5

Structural Information

Molecular Formula
C21H24N6O5S
SMILES
CC(=O)NC1=C(C=CC(=C1)N(CCOC)CCOC)N=NC2=C3C=C(C=CC3=NS2)[N+](=O)[O-]
InChI
InChI=1S/C21H24N6O5S/c1-14(28)22-20-13-15(26(8-10-31-2)9-11-32-3)4-7-19(20)23-24-21-17-12-16(27(29)30)5-6-18(17)25-33-21/h4-7,12-13H,8-11H2,1-3H3,(H,22,28)
InChIKey
QBCBEQSWSOZGPB-UHFFFAOYSA-N
Compound name
N-[5-[bis(2-methoxyethyl)amino]-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

178
Patents

472.1529 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.16018 206.1
[M+Na]+ 495.14212 215.4
[M+NH4]+ 490.18672 210.9
[M+K]+ 511.11606 212.2
[M-H]- 471.14562 212.1
[M+Na-2H]- 493.12757 212.1
[M]+ 472.15235 209.0
[M]- 472.15345 209.0
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