CID 90382

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

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 214.2
[M+Na]+ 452.08215 224.1
[M-H]- 428.08565 221.2
[M+NH4]+ 447.12675 224.9
[M+K]+ 468.05609 218.3
[M+H-H2O]+ 412.09019 198.9
[M+HCOO]- 474.09113 226.9
[M+CH3COO]- 488.10678 239.8
[M+Na-2H]- 450.06760 216.5
[M]+ 429.09238 216.4
[M]- 429.09348 216.4
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

patents stripe