CID 113250

Propanenitrile, 3-[[2-(acetyloxy)ethyl][4-[[6-(methylsulfonyl)-2-benzothiazolyl]azo]phenyl]amino]-

Structural Information

Molecular Formula
C21H21N5O4S2
SMILES
CC(=O)OCCN(CCC#N)C1=CC=C(C=C1)N=NC2=NC3=C(S2)C=C(C=C3)S(=O)(=O)C
InChI
InChI=1S/C21H21N5O4S2/c1-15(27)30-13-12-26(11-3-10-22)17-6-4-16(5-7-17)24-25-21-23-19-9-8-18(32(2,28)29)14-20(19)31-21/h4-9,14H,3,11-13H2,1-2H3
InChIKey
QFMUFGXGLWRZKO-UHFFFAOYSA-N
Compound name
2-[N-(2-cyanoethyl)-4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

471.1035 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.11078 226.1
[M+Na]+ 494.09272 235.0
[M-H]- 470.09622 234.0
[M+NH4]+ 489.13732 235.6
[M+K]+ 510.06666 230.2
[M+H-H2O]+ 454.10076 210.2
[M+HCOO]- 516.10170 238.8
[M+CH3COO]- 530.11735 248.2
[M+Na-2H]- 492.07817 227.4
[M]+ 471.10295 230.4
[M]- 471.10405 230.4
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.