CID 90382

24170-48-7

Structural Information

Molecular Formula
C19H19N5O3S2
SMILES
CS(=O)(=O)C1=CC2=C(C=C1)N=C(S2)N=NC3=CC=C(C=C3)N(CCC#N)CCO
InChI
InChI=1S/C19H19N5O3S2/c1-29(26,27)16-7-8-17-18(13-16)28-19(21-17)23-22-14-3-5-15(6-4-14)24(11-12-25)10-2-9-20/h3-8,13,25H,2,10-12H2,1H3
InChIKey
ZDFGMUPYJLPKGD-UHFFFAOYSA-N
Compound name
3-[N-(2-hydroxyethyl)-4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)diazenyl]anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

18
Patents

429.09293 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.10021 192.6
[M+Na]+ 452.08215 202.0
[M+NH4]+ 447.12675 195.5
[M+K]+ 468.05609 191.4
[M-H]- 428.08565 189.3
[M+Na-2H]- 450.06760 196.6
[M]+ 429.09238 192.9
[M]- 429.09348 192.9
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