CID 122901

N-(5-(bis(2-hydroxyethyl)amino)-2-((5-nitro-2,1-benzisothiazol-3-yl)azo)phenyl)acetamide

Structural Information

Molecular Formula
C19H20N6O5S
SMILES
CC(=O)NC1=C(C=CC(=C1)N(CCO)CCO)N=NC2=C3C=C(C=CC3=NS2)[N+](=O)[O-]
InChI
InChI=1S/C19H20N6O5S/c1-12(28)20-18-11-13(24(6-8-26)7-9-27)2-5-17(18)21-22-19-15-10-14(25(29)30)3-4-16(15)23-31-19/h2-5,10-11,26-27H,6-9H2,1H3,(H,20,28)
InChIKey
JGQCLEVYGZXEAQ-UHFFFAOYSA-N
Compound name
N-[5-[bis(2-hydroxyethyl)amino]-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

444.12158 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.12886 195.1
[M+Na]+ 467.11080 198.3
[M-H]- 443.11430 202.8
[M+NH4]+ 462.15540 204.0
[M+K]+ 483.08474 191.2
[M+H-H2O]+ 427.11884 189.4
[M+HCOO]- 489.11978 217.9
[M+CH3COO]- 503.13543 233.6
[M+Na-2H]- 465.09625 201.8
[M]+ 444.12103 199.1
[M]- 444.12213 199.1
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