CID 13643261

Acetamide, n-[5-[bis(2-methoxyethyl)amino]-2-[(5-nitro-2,1-benzisothiazol-3-yl)azo]phenyl]-

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 207.3
[M+Na]+ 495.14212 210.5
[M-H]- 471.14562 217.3
[M+NH4]+ 490.18672 216.4
[M+K]+ 511.11606 204.5
[M+H-H2O]+ 455.15016 200.5
[M+HCOO]- 517.15110 232.2
[M+CH3COO]- 531.16675 244.0
[M+Na-2H]- 493.12757 213.4
[M]+ 472.15235 215.3
[M]- 472.15345 215.3
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